GENERAL INFO

Title: 000107382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85073
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 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: -618.848742547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0897 1.0000 2.2443 2.6878

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2438 -86.8188 -84.9579 -2.7952 -6.7646 4.4384

JOB |

Energies

Energy Value Units
SCF Done: -618.848745542 Eh
Zero-point correction 0.296061 Eh
Thermal correction to Energy 0.311031 Eh
Thermal correction to Enthalpy 0.311975 Eh
Thermal correction to Gibbs Free Energy 0.255308 Eh
Sum of electronic and zero-point Energies -618.552684 Eh
Sum of electronic and thermal Energies -618.537715 Eh
Sum of electronic and thermal Enthalpies -618.536770 Eh
Sum of electronic and thermal Free Energies -618.593437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0644 -1.0264 2.2446 2.6879

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9443 -86.7195 -85.2488 -2.8417 6.6066 -4.4163

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