GENERAL INFO

Title: /Vibrational_frequencies Eugenol_(raman,_internal)_PBE0_6-311++G(2d,2p)_-_No_solvation
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479323
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nicolaou, Michael
Formula: C10H12O2
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: -538.238504141 Eh
Zero-point correction 0.199516 Eh
Thermal correction to Energy 0.211294 Eh
Thermal correction to Enthalpy 0.212238 Eh
Thermal correction to Gibbs Free Energy 0.160997 Eh
Sum of electronic and zero-point Energies -538.038989 Eh
Sum of electronic and thermal Energies -538.027210 Eh
Sum of electronic and thermal Enthalpies -538.026266 Eh
Sum of electronic and thermal Free Energies -538.077507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8539 2.2993 -0.2565 2.4661

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3494 -62.9386 -73.2108 -4.8953 -0.3355 -0.4480

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