GENERAL INFO

Title: 000020357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -542.774810078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4426 -0.2151 -0.0500 1.4594

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6359 -79.6763 -73.7940 4.6984 -0.9505 -0.6451

JOB |

Energies

Energy Value Units
SCF Done: -542.774804127 Eh
Zero-point correction 0.284204 Eh
Thermal correction to Energy 0.298879 Eh
Thermal correction to Enthalpy 0.299823 Eh
Thermal correction to Gibbs Free Energy 0.240704 Eh
Sum of electronic and zero-point Energies -542.490601 Eh
Sum of electronic and thermal Energies -542.475925 Eh
Sum of electronic and thermal Enthalpies -542.474981 Eh
Sum of electronic and thermal Free Energies -542.534100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4417 0.2118 -0.0801 1.4594

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4034 -79.6798 -73.8295 4.7029 0.6156 0.6050

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