GENERAL INFO

Title: 000011511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -315.190585401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0522 -0.1389 0.0573 0.1591

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3994 -54.7721 -53.9852 0.5707 -0.3105 -0.0850

JOB |

Energies

Energy Value Units
SCF Done: -315.190564149 Eh
Zero-point correction 0.240842 Eh
Thermal correction to Energy 0.252073 Eh
Thermal correction to Enthalpy 0.253017 Eh
Thermal correction to Gibbs Free Energy 0.204041 Eh
Sum of electronic and zero-point Energies -314.949722 Eh
Sum of electronic and thermal Energies -314.938491 Eh
Sum of electronic and thermal Enthalpies -314.937547 Eh
Sum of electronic and thermal Free Energies -314.986523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0563 -0.1409 -0.0484 0.1592

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4318 -54.7115 -54.0085 -0.6031 -0.2704 0.1414

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