GENERAL INFO

Title: 000123385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -353.228096036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0238 0.5794 -0.3828 0.6948

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0611 -59.2093 -58.9530 -0.0954 2.0083 -0.4974

JOB |

Energies

Energy Value Units
SCF Done: -353.228089692 Eh
Zero-point correction 0.246039 Eh
Thermal correction to Energy 0.258006 Eh
Thermal correction to Enthalpy 0.258950 Eh
Thermal correction to Gibbs Free Energy 0.208138 Eh
Sum of electronic and zero-point Energies -352.982051 Eh
Sum of electronic and thermal Energies -352.970084 Eh
Sum of electronic and thermal Enthalpies -352.969140 Eh
Sum of electronic and thermal Free Energies -353.019952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0088 0.5742 0.3914 0.6950

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9299 -59.2400 -59.0759 0.1454 2.0807 0.4032

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