GENERAL INFO

Title: 000140173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 26
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: -700.535750231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.5233 0.0000 0.5233

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0901 -107.4683 -112.2464 0.0002 2.6491 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -700.535750607 Eh
Zero-point correction 0.395886 Eh
Thermal correction to Energy 0.411974 Eh
Thermal correction to Enthalpy 0.412918 Eh
Thermal correction to Gibbs Free Energy 0.353798 Eh
Sum of electronic and zero-point Energies -700.139865 Eh
Sum of electronic and thermal Energies -700.123776 Eh
Sum of electronic and thermal Enthalpies -700.122832 Eh
Sum of electronic and thermal Free Energies -700.181952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.5233 0.0000 0.5233

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0778 -107.5250 -112.2587 0.0000 2.6324 0.0000

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