GENERAL INFO

Title: /Vibrational_frequencies Cinnamaldehyde_(raman,_internal)_PBE0_6-311++G(2d,2p)_-_No_solva
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479321
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nicolaou, Michael
Formula: C9H8O
Calculation type: Single point Minimum
Method(s): RPBE1PBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -422.596505532 Eh
Zero-point correction 0.143601 Eh
Thermal correction to Energy 0.152227 Eh
Thermal correction to Enthalpy 0.153171 Eh
Thermal correction to Gibbs Free Energy 0.109148 Eh
Sum of electronic and zero-point Energies -422.452904 Eh
Sum of electronic and thermal Energies -422.444279 Eh
Sum of electronic and thermal Enthalpies -422.443334 Eh
Sum of electronic and thermal Free Energies -422.487357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6521 -1.1355 0.0009 4.7887

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0096 -51.3032 -62.4148 5.0066 -0.0054 -0.0017

Report data Creative Commons License
This HTML file Creative Commons License