GENERAL INFO

Title: 000125207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 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: -620.087345337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0800 -1.5494 -0.0530 1.5524

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5944 -94.5708 -85.2216 7.6386 1.6136 -0.0282

JOB |

Energies

Energy Value Units
SCF Done: -620.087394161 Eh
Zero-point correction 0.315794 Eh
Thermal correction to Energy 0.333561 Eh
Thermal correction to Enthalpy 0.334505 Eh
Thermal correction to Gibbs Free Energy 0.266237 Eh
Sum of electronic and zero-point Energies -619.771600 Eh
Sum of electronic and thermal Energies -619.753833 Eh
Sum of electronic and thermal Enthalpies -619.752889 Eh
Sum of electronic and thermal Free Energies -619.821157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0829 -1.5447 -0.1296 1.5523

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5785 -94.5097 -85.3423 -7.7355 0.6846 -1.1034

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