GENERAL INFO

Title: 000007044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18
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: -391.320229221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8362 -64.5999 -63.0852 0.0000 0.0000 0.2913

JOB |

Energies

Energy Value Units
SCF Done: -391.320226442 Eh
Zero-point correction 0.258587 Eh
Thermal correction to Energy 0.267743 Eh
Thermal correction to Enthalpy 0.268687 Eh
Thermal correction to Gibbs Free Energy 0.225168 Eh
Sum of electronic and zero-point Energies -391.061639 Eh
Sum of electronic and thermal Energies -391.052484 Eh
Sum of electronic and thermal Enthalpies -391.051540 Eh
Sum of electronic and thermal Free Energies -391.095058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8362 -64.6028 -63.0824 0.0000 0.0000 0.2841

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