GENERAL INFO

Title: 000061410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44841
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: -620.078656168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3318 1.5339 -0.3916 1.6175

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6293 -94.7701 -84.5236 2.6743 -0.5130 0.8800

JOB |

Energies

Energy Value Units
SCF Done: -620.078564082 Eh
Zero-point correction 0.314646 Eh
Thermal correction to Energy 0.332040 Eh
Thermal correction to Enthalpy 0.332984 Eh
Thermal correction to Gibbs Free Energy 0.265218 Eh
Sum of electronic and zero-point Energies -619.763918 Eh
Sum of electronic and thermal Energies -619.746524 Eh
Sum of electronic and thermal Enthalpies -619.745580 Eh
Sum of electronic and thermal Free Energies -619.813346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3299 -1.5826 0.0560 1.6176

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5308 -94.6362 -84.6200 -2.9833 -0.0127 -1.4268

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