GENERAL INFO

Title: 000012367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12813
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: -429.586385813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4346 0.5520 1.0963 1.8881

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4063 -65.4861 -65.9075 0.4658 -3.4134 -0.6112

JOB |

Energies

Energy Value Units
SCF Done: -429.586391123 Eh
Zero-point correction 0.272809 Eh
Thermal correction to Energy 0.286669 Eh
Thermal correction to Enthalpy 0.287613 Eh
Thermal correction to Gibbs Free Energy 0.231307 Eh
Sum of electronic and zero-point Energies -429.313582 Eh
Sum of electronic and thermal Energies -429.299722 Eh
Sum of electronic and thermal Enthalpies -429.298778 Eh
Sum of electronic and thermal Free Energies -429.355085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4321 -0.5864 1.0817 1.8881

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4220 -65.5276 -65.8227 0.3580 3.4666 0.6156

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