GENERAL INFO

Title: 000088241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56634
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: -429.588593782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4063 -1.1604 0.3441 1.8554

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0355 -67.5267 -64.6790 -0.6358 1.9953 0.9591

JOB |

Energies

Energy Value Units
SCF Done: -429.588610893 Eh
Zero-point correction 0.272847 Eh
Thermal correction to Energy 0.286504 Eh
Thermal correction to Enthalpy 0.287448 Eh
Thermal correction to Gibbs Free Energy 0.233103 Eh
Sum of electronic and zero-point Energies -429.315764 Eh
Sum of electronic and thermal Energies -429.302107 Eh
Sum of electronic and thermal Enthalpies -429.301163 Eh
Sum of electronic and thermal Free Energies -429.355508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3957 1.1658 -0.3676 1.8554

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0334 -67.5209 -64.7129 0.5623 -2.0034 1.0499

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