GENERAL INFO

Title: Resmethrin_RS_CONF10_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452900
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: -1079.97553055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0087 -0.0434 -0.8368 0.8380

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5340 -143.2829 -148.6992 3.6620 -0.5961 1.2056

JOB |

Energies

Energy Value Units
SCF Done: -1079.97553055 Eh
Zero-point correction 0.428928 Eh
Thermal correction to Energy 0.453701 Eh
Thermal correction to Enthalpy 0.454646 Eh
Thermal correction to Gibbs Free Energy 0.372866 Eh
Sum of electronic and zero-point Energies -1079.546603 Eh
Sum of electronic and thermal Energies -1079.521829 Eh
Sum of electronic and thermal Enthalpies -1079.520885 Eh
Sum of electronic and thermal Free Energies -1079.602664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0087 -0.0434 -0.8368 0.8380

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5340 -143.2829 -148.6992 3.6620 -0.5962 1.2056

JOB |

Energies

Energy Value Units
SCF Done: -1079.97553055 Eh

Energy Value Units
HF -1079.9755305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0087 -0.0434 -0.8368 0.8380

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5340 -143.2829 -148.6992 3.6620 -0.5961 1.2056

JOB |

Energies

Energy Value Units
SCF Done: -1079.97553055 Eh

Energy Value Units
HF -1079.9755305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0087 -0.0434 -0.8368 0.8380

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5340 -143.2829 -148.6992 3.6620 -0.5961 1.2056

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1080.05042262 Eh

Energy Value Units
HF -1080.0504226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0062 -0.0082 -0.8776 0.8777

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1570 -143.2351 -148.6073 3.4514 -0.6548 1.0770

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