GENERAL INFO

Title: 000137816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70705
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: -353.232973404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0240 0.0529 -0.0196 0.0613

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5809 -57.3812 -60.0580 0.7381 -1.0852 0.2210

JOB |

Energies

Energy Value Units
SCF Done: -353.232991621 Eh
Zero-point correction 0.245148 Eh
Thermal correction to Energy 0.257786 Eh
Thermal correction to Enthalpy 0.258730 Eh
Thermal correction to Gibbs Free Energy 0.206295 Eh
Sum of electronic and zero-point Energies -352.987844 Eh
Sum of electronic and thermal Energies -352.975206 Eh
Sum of electronic and thermal Enthalpies -352.974262 Eh
Sum of electronic and thermal Free Energies -353.026697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0234 -0.0524 -0.0213 0.0612

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5667 -57.3852 -60.0724 0.7164 1.1074 -0.1456

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