GENERAL INFO

Title: 000029925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 O 1
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: -546.113734379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0655 1.1171 -0.4060 2.3831

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0891 -88.1079 -82.7518 -12.3936 0.6552 0.7439

JOB |

Energies

Energy Value Units
SCF Done: -546.113746417 Eh
Zero-point correction 0.334165 Eh
Thermal correction to Energy 0.351555 Eh
Thermal correction to Enthalpy 0.352500 Eh
Thermal correction to Gibbs Free Energy 0.285836 Eh
Sum of electronic and zero-point Energies -545.779581 Eh
Sum of electronic and thermal Energies -545.762191 Eh
Sum of electronic and thermal Enthalpies -545.761247 Eh
Sum of electronic and thermal Free Energies -545.827911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0355 -1.1804 0.3764 2.3830

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3025 -88.6412 -82.7349 12.4184 -0.4003 0.5695

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