GENERAL INFO

Title: 000012202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6562
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: -429.586636308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5967 0.7105 1.0076 2.0173

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3782 -65.4197 -65.8706 -2.5512 -0.1923 -1.1263

JOB |

Energies

Energy Value Units
SCF Done: -429.586633626 Eh
Zero-point correction 0.272794 Eh
Thermal correction to Energy 0.286761 Eh
Thermal correction to Enthalpy 0.287706 Eh
Thermal correction to Gibbs Free Energy 0.231154 Eh
Sum of electronic and zero-point Energies -429.313840 Eh
Sum of electronic and thermal Energies -429.299872 Eh
Sum of electronic and thermal Enthalpies -429.298928 Eh
Sum of electronic and thermal Free Energies -429.355480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5961 -0.7247 0.9984 2.0173

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3717 -65.4203 -65.8430 -2.5169 0.1601 1.1074

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