GENERAL INFO

Title: 000022013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -462.871253498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4998 -2.8256 -0.0002 4.4981

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1824 -63.9607 -67.8214 10.5656 0.0014 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -462.871307092 Eh
Zero-point correction 0.189370 Eh
Thermal correction to Energy 0.200738 Eh
Thermal correction to Enthalpy 0.201682 Eh
Thermal correction to Gibbs Free Energy 0.152812 Eh
Sum of electronic and zero-point Energies -462.681937 Eh
Sum of electronic and thermal Energies -462.670569 Eh
Sum of electronic and thermal Enthalpies -462.669625 Eh
Sum of electronic and thermal Free Energies -462.718495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2913 3.0661 -0.0002 4.4982

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9213 -65.5149 -67.8222 10.8291 -0.0015 0.0007

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