GENERAL INFO

Title: Resmethrin_RS_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452902
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C22H26O3
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1079.97761954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1184 -0.2074 -1.7481 2.0856

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5765 -144.9230 -146.7081 -2.8167 -1.8223 -2.7706

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Energies

Energy Value Units
SCF Done: -1079.97761954 Eh
Zero-point correction 0.429186 Eh
Thermal correction to Energy 0.453811 Eh
Thermal correction to Enthalpy 0.454755 Eh
Thermal correction to Gibbs Free Energy 0.374037 Eh
Sum of electronic and zero-point Energies -1079.548434 Eh
Sum of electronic and thermal Energies -1079.523809 Eh
Sum of electronic and thermal Enthalpies -1079.522865 Eh
Sum of electronic and thermal Free Energies -1079.603582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1184 -0.2074 -1.7481 2.0856

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5765 -144.9230 -146.7081 -2.8167 -1.8223 -2.7706

JOB |

Energies

Energy Value Units
SCF Done: -1079.97761954 Eh

Energy Value Units
HF -1079.9776195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1184 -0.2074 -1.7480 2.0856

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5765 -144.9230 -146.7081 -2.8167 -1.8223 -2.7706

JOB |

Energies

Energy Value Units
SCF Done: -1079.97761954 Eh

Energy Value Units
HF -1079.9776195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1184 -0.2074 -1.7481 2.0856

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5765 -144.9230 -146.7081 -2.8167 -1.8223 -2.7706

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

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Energies

Energy Value Units
SCF Done: -1080.05237682 Eh

Energy Value Units
HF -1080.0523768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1123 -0.2109 -1.7337 2.0706

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2458 -144.9157 -146.6043 -2.8282 -1.9743 -2.7448

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