GENERAL INFO

Title: 000035365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24466
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: -353.259162235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0107 0.0000 0.1030 0.1036

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4455 -59.1035 -59.0488 -0.0001 0.5806 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -353.259169998 Eh
Zero-point correction 0.248896 Eh
Thermal correction to Energy 0.259085 Eh
Thermal correction to Enthalpy 0.260029 Eh
Thermal correction to Gibbs Free Energy 0.214936 Eh
Sum of electronic and zero-point Energies -353.010274 Eh
Sum of electronic and thermal Energies -353.000085 Eh
Sum of electronic and thermal Enthalpies -352.999141 Eh
Sum of electronic and thermal Free Energies -353.044234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0100 0.0000 -0.1031 0.1036

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4528 -59.1035 -59.0378 0.0000 -0.5720 0.0000

Report data Creative Commons License
This HTML file Creative Commons License