GENERAL INFO

Title: 000077223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48211
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 O 2
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: -504.714417620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8649 1.6153 1.4656 2.3463

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2151 -67.2001 -70.1235 0.3801 0.0176 1.6103

JOB |

Energies

Energy Value Units
SCF Done: -504.714380491 Eh
Zero-point correction 0.276437 Eh
Thermal correction to Energy 0.291611 Eh
Thermal correction to Enthalpy 0.292555 Eh
Thermal correction to Gibbs Free Energy 0.231933 Eh
Sum of electronic and zero-point Energies -504.437943 Eh
Sum of electronic and thermal Energies -504.422770 Eh
Sum of electronic and thermal Enthalpies -504.421825 Eh
Sum of electronic and thermal Free Energies -504.482448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3112 1.2824 1.4634 2.3464

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4456 -66.9153 -70.0398 0.5976 -0.6446 1.4888

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