GENERAL INFO

Title: /Vibrational_frequencies p-hydroxy_Benzaldehyde_(raman,_internal)_PBE0_6-311++G(2d,2p)_-_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479319
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nicolaou, Michael
Formula: C7H6O2
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: -420.445819168 Eh
Zero-point correction 0.114622 Eh
Thermal correction to Energy 0.122066 Eh
Thermal correction to Enthalpy 0.123011 Eh
Thermal correction to Gibbs Free Energy 0.082647 Eh
Sum of electronic and zero-point Energies -420.331197 Eh
Sum of electronic and thermal Energies -420.323753 Eh
Sum of electronic and thermal Enthalpies -420.322809 Eh
Sum of electronic and thermal Free Energies -420.363172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4950 0.1059 0.0001 3.4966

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2394 -43.8917 -54.4337 -10.2236 -0.0014 0.0011

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