GENERAL INFO

Title: 000081544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49943
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: -617.686425856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0658 0.9519 1.1067 1.4612

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3541 -83.7771 -88.5761 0.8186 4.3872 -3.6574

JOB |

Energies

Energy Value Units
SCF Done: -617.686387944 Eh
Zero-point correction 0.270992 Eh
Thermal correction to Energy 0.286020 Eh
Thermal correction to Enthalpy 0.286964 Eh
Thermal correction to Gibbs Free Energy 0.226761 Eh
Sum of electronic and zero-point Energies -617.415396 Eh
Sum of electronic and thermal Energies -617.400368 Eh
Sum of electronic and thermal Enthalpies -617.399424 Eh
Sum of electronic and thermal Free Energies -617.459627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0167 1.1338 0.9210 1.4608

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7932 -85.0069 -86.9232 2.0056 4.6228 -4.0152

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