GENERAL INFO

Title: 000019502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15485
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: -314.001418011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0226 0.0400 0.1407 0.1480

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4594 -53.0824 -51.5703 -0.0822 0.2509 0.0976

JOB |

Energies

Energy Value Units
SCF Done: -314.001419764 Eh
Zero-point correction 0.221093 Eh
Thermal correction to Energy 0.230481 Eh
Thermal correction to Enthalpy 0.231425 Eh
Thermal correction to Gibbs Free Energy 0.186634 Eh
Sum of electronic and zero-point Energies -313.780327 Eh
Sum of electronic and thermal Energies -313.770939 Eh
Sum of electronic and thermal Enthalpies -313.769994 Eh
Sum of electronic and thermal Free Energies -313.814785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0231 0.0406 -0.1404 0.1480

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4619 -53.0790 -51.5668 0.0817 0.2458 -0.1087

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