GENERAL INFO

Title: /Vibrational_frequencies Cuminaldehyde_(raman,_internal)_PBE0_6-311++G(2d,2p)_-_No_solvat
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479322
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nicolaou, Michael
Formula: C10H12O
Calculation type: Single point Structure
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: -463.099540154 Eh
Zero-point correction 0.194553 Eh
Thermal correction to Energy 0.205250 Eh
Thermal correction to Enthalpy 0.206195 Eh
Thermal correction to Gibbs Free Energy 0.157882 Eh
Sum of electronic and zero-point Energies -462.904987 Eh
Sum of electronic and thermal Energies -462.894290 Eh
Sum of electronic and thermal Enthalpies -462.893346 Eh
Sum of electronic and thermal Free Energies -462.941658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7167 1.8109 -0.0033 4.1344

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1592 -62.1994 -68.6400 -7.3344 0.0117 -0.0099

Report data Creative Commons License
This HTML file Creative Commons License