GENERAL INFO

Title: 000010989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6221
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: -468.823877268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.2083 1.2083

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7565 -72.4202 -73.6257 -0.0443 0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -468.823877481 Eh
Zero-point correction 0.300882 Eh
Thermal correction to Energy 0.315990 Eh
Thermal correction to Enthalpy 0.316934 Eh
Thermal correction to Gibbs Free Energy 0.257962 Eh
Sum of electronic and zero-point Energies -468.522996 Eh
Sum of electronic and thermal Energies -468.507888 Eh
Sum of electronic and thermal Enthalpies -468.506943 Eh
Sum of electronic and thermal Free Energies -468.565915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.2083 1.2083

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7561 -72.4205 -73.7689 0.0000 -0.0002 0.0000

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