GENERAL INFO

Title: 000085830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53981
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 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: -468.836689478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8000 0.5377 0.6690 1.9941

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0619 -73.7215 -68.4694 -3.6946 -2.0852 -0.4154

JOB |

Energies

Energy Value Units
SCF Done: -468.836643725 Eh
Zero-point correction 0.300412 Eh
Thermal correction to Energy 0.315493 Eh
Thermal correction to Enthalpy 0.316437 Eh
Thermal correction to Gibbs Free Energy 0.257693 Eh
Sum of electronic and zero-point Energies -468.536231 Eh
Sum of electronic and thermal Energies -468.521151 Eh
Sum of electronic and thermal Enthalpies -468.520207 Eh
Sum of electronic and thermal Free Energies -468.578951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8091 0.3958 -0.7397 1.9942

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1311 -73.3599 -68.7716 3.2296 -2.5931 1.3567

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