GENERAL INFO

Title: 000047802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30938
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: -618.888620857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3302 -0.8448 1.0700 1.4027

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1662 -86.8007 -87.6053 0.0460 -0.1920 1.7436

JOB |

Energies

Energy Value Units
SCF Done: -618.888609250 Eh
Zero-point correction 0.299004 Eh
Thermal correction to Energy 0.312172 Eh
Thermal correction to Enthalpy 0.313117 Eh
Thermal correction to Gibbs Free Energy 0.258707 Eh
Sum of electronic and zero-point Energies -618.589605 Eh
Sum of electronic and thermal Energies -618.576437 Eh
Sum of electronic and thermal Enthalpies -618.575493 Eh
Sum of electronic and thermal Free Energies -618.629902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3158 0.6741 1.1893 1.4030

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1815 -86.3044 -88.1300 0.0462 0.2359 -1.5560

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