GENERAL INFO

Title: 000029655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22265
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: -429.582949803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1882 1.8316 -0.9424 2.0684

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3590 -71.6196 -63.2316 1.0149 1.2683 1.9385

JOB |

Energies

Energy Value Units
SCF Done: -429.582983276 Eh
Zero-point correction 0.272867 Eh
Thermal correction to Energy 0.286568 Eh
Thermal correction to Enthalpy 0.287512 Eh
Thermal correction to Gibbs Free Energy 0.233215 Eh
Sum of electronic and zero-point Energies -429.310116 Eh
Sum of electronic and thermal Energies -429.296415 Eh
Sum of electronic and thermal Enthalpies -429.295471 Eh
Sum of electronic and thermal Free Energies -429.349768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2558 -1.6631 -1.2032 2.0686

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4098 -70.7711 -64.0790 1.4195 -1.0123 -3.1398

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