GENERAL INFO

Title: /Vibrational_frequencies Estragole_(raman,_internal)_PBE0_6-311++G(2d,2p)_-_No_solvation
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479324
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nicolaou, Michael
Formula: C10H12O
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: -463.060590058 Eh
Zero-point correction 0.194720 Eh
Thermal correction to Energy 0.205389 Eh
Thermal correction to Enthalpy 0.206333 Eh
Thermal correction to Gibbs Free Energy 0.157432 Eh
Sum of electronic and zero-point Energies -462.865870 Eh
Sum of electronic and thermal Energies -462.855201 Eh
Sum of electronic and thermal Enthalpies -462.854257 Eh
Sum of electronic and thermal Free Energies -462.903158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8909 1.1365 0.0974 1.4474

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7561 -63.8798 -67.9242 4.6312 1.7912 0.7753

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