GENERAL INFO

Title: Resmethrin_RS_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452899
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: -1079.97761957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1185 -0.2066 -1.7482 2.0857

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5774 -144.9237 -146.7070 -2.8138 -1.8207 -2.7709

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Energies

Energy Value Units
SCF Done: -1079.97761957 Eh
Zero-point correction 0.429187 Eh
Thermal correction to Energy 0.453810 Eh
Thermal correction to Enthalpy 0.454754 Eh
Thermal correction to Gibbs Free Energy 0.374048 Eh
Sum of electronic and zero-point Energies -1079.548432 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 -1079.603572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1185 -0.2066 -1.7482 2.0857

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5774 -144.9237 -146.7069 -2.8138 -1.8207 -2.7709

JOB |

Energies

Energy Value Units
SCF Done: -1079.97761957 Eh

Energy Value Units
HF -1079.9776196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1185 -0.2066 -1.7482 2.0857

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5774 -144.9237 -146.7070 -2.8138 -1.8207 -2.7709

JOB |

Energies

Energy Value Units
SCF Done: -1079.97761957 Eh

Energy Value Units
HF -1079.9776196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1185 -0.2066 -1.7482 2.0857

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5774 -144.9237 -146.7070 -2.8138 -1.8207 -2.7709

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1080.05237658 Eh

Energy Value Units
HF -1080.0523766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1125 -0.2102 -1.7339 2.0708

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2466 -144.9163 -146.6032 -2.8254 -1.9727 -2.7450

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