GENERAL INFO

Title: 000023834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15836
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: -620.086278423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8581 -0.2618 -1.8028 2.0137

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3462 -85.1717 -89.2390 -0.9562 -1.2355 -7.1833

JOB |

Energies

Energy Value Units
SCF Done: -620.086270068 Eh
Zero-point correction 0.315751 Eh
Thermal correction to Energy 0.333469 Eh
Thermal correction to Enthalpy 0.334413 Eh
Thermal correction to Gibbs Free Energy 0.267612 Eh
Sum of electronic and zero-point Energies -619.770519 Eh
Sum of electronic and thermal Energies -619.752801 Eh
Sum of electronic and thermal Enthalpies -619.751857 Eh
Sum of electronic and thermal Free Energies -619.818658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9022 0.2082 1.7880 2.0135

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3439 -84.8329 -89.5099 1.0384 1.4622 -6.9135

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