GENERAL INFO

Title: 000011270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16
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: -313.980365136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1384 -0.0623 -0.0538 0.1610

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1948 -51.5626 -53.5796 -0.0879 -0.0545 0.8026

JOB |

Energies

Energy Value Units
SCF Done: -313.980355384 Eh
Zero-point correction 0.216314 Eh
Thermal correction to Energy 0.227911 Eh
Thermal correction to Enthalpy 0.228855 Eh
Thermal correction to Gibbs Free Energy 0.178619 Eh
Sum of electronic and zero-point Energies -313.764042 Eh
Sum of electronic and thermal Energies -313.752445 Eh
Sum of electronic and thermal Enthalpies -313.751501 Eh
Sum of electronic and thermal Free Energies -313.801737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1404 -0.0701 -0.0379 0.1614

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1894 -51.3677 -53.7727 -0.1165 0.0657 0.4577

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