GENERAL INFO

Title: 000118200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 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: -617.686174888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7716 0.2997 -1.0024 1.2999

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3054 -81.3436 -89.6028 -1.5795 -2.5689 0.8821

JOB |

Energies

Energy Value Units
SCF Done: -617.686193741 Eh
Zero-point correction 0.271402 Eh
Thermal correction to Energy 0.285911 Eh
Thermal correction to Enthalpy 0.286855 Eh
Thermal correction to Gibbs Free Energy 0.230817 Eh
Sum of electronic and zero-point Energies -617.414792 Eh
Sum of electronic and thermal Energies -617.400283 Eh
Sum of electronic and thermal Enthalpies -617.399338 Eh
Sum of electronic and thermal Free Energies -617.455377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7253 -0.2391 -1.0513 1.2994

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9224 -82.0122 -89.6050 -0.5713 1.9465 1.2118

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