GENERAL INFO

Title: 000175273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 O 2
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: -616.449144092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4723 -0.4997 4.0851 4.3710

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2504 -80.5250 -84.4824 0.3379 -14.6985 3.1206

JOB |

Energies

Energy Value Units
SCF Done: -616.449160493 Eh
Zero-point correction 0.252890 Eh
Thermal correction to Energy 0.265105 Eh
Thermal correction to Enthalpy 0.266049 Eh
Thermal correction to Gibbs Free Energy 0.213420 Eh
Sum of electronic and zero-point Energies -616.196271 Eh
Sum of electronic and thermal Energies -616.184055 Eh
Sum of electronic and thermal Enthalpies -616.183111 Eh
Sum of electronic and thermal Free Energies -616.235741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5275 0.3256 4.0824 4.3710

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4934 -80.2594 -84.5196 -0.2175 14.4206 -3.0900

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