GENERAL INFO

Title: 000087650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 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: -429.580187604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1018 -0.2139 0.1803 2.1203

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2050 -62.2963 -65.8804 1.1166 0.0203 0.0071

JOB |

Energies

Energy Value Units
SCF Done: -429.580198118 Eh
Zero-point correction 0.273657 Eh
Thermal correction to Energy 0.287124 Eh
Thermal correction to Enthalpy 0.288068 Eh
Thermal correction to Gibbs Free Energy 0.234002 Eh
Sum of electronic and zero-point Energies -429.306541 Eh
Sum of electronic and thermal Energies -429.293075 Eh
Sum of electronic and thermal Enthalpies -429.292130 Eh
Sum of electronic and thermal Free Energies -429.346196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1030 -0.1897 -0.1937 2.1204

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2154 -62.3336 -65.8809 -1.2467 0.0970 0.0088

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