GENERAL INFO

Title: 000276576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20O2
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: -618.888229962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9452 -0.8523 -1.6778 2.1059

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5099 -83.2505 -90.4065 5.6220 6.4031 -1.0813

JOB |

Energies

Energy Value Units
SCF Done: -618.888199400 Eh
Zero-point correction 0.296474 Eh
Thermal correction to Energy 0.311625 Eh
Thermal correction to Enthalpy 0.312569 Eh
Thermal correction to Gibbs Free Energy 0.254072 Eh
Sum of electronic and zero-point Energies -618.591726 Eh
Sum of electronic and thermal Energies -618.576575 Eh
Sum of electronic and thermal Enthalpies -618.575630 Eh
Sum of electronic and thermal Free Energies -618.634127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1087 -1.4354 1.0702 2.1059

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5978 -84.4842 -87.8342 -7.8906 4.2781 2.5018

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