GENERAL INFO

Title: 000105645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86690
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: -616.470722080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8099 3.9189 -0.7132 5.5120

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5947 -90.7054 -86.2419 -3.4547 -2.5896 3.7885

JOB |

Energies

Energy Value Units
SCF Done: -616.470724872 Eh
Zero-point correction 0.249761 Eh
Thermal correction to Energy 0.264599 Eh
Thermal correction to Enthalpy 0.265543 Eh
Thermal correction to Gibbs Free Energy 0.205759 Eh
Sum of electronic and zero-point Energies -616.220964 Eh
Sum of electronic and thermal Energies -616.206126 Eh
Sum of electronic and thermal Enthalpies -616.205182 Eh
Sum of electronic and thermal Free Energies -616.264966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8005 -3.9329 -0.6858 5.5120

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4228 -91.1558 -86.0858 -2.9651 2.9736 -3.5566

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