GENERAL INFO

Title: 000021122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14530
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: -313.972411901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5207 0.1579 0.1690 0.5697

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0476 -54.2704 -50.7754 -0.7924 0.0175 0.3787

JOB |

Energies

Energy Value Units
SCF Done: -313.972410825 Eh
Zero-point correction 0.217815 Eh
Thermal correction to Energy 0.228553 Eh
Thermal correction to Enthalpy 0.229497 Eh
Thermal correction to Gibbs Free Energy 0.181267 Eh
Sum of electronic and zero-point Energies -313.754595 Eh
Sum of electronic and thermal Energies -313.743858 Eh
Sum of electronic and thermal Enthalpies -313.742914 Eh
Sum of electronic and thermal Free Energies -313.791144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5172 -0.1574 -0.1798 0.5697

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1681 -54.2701 -50.7395 0.7718 -0.0124 0.2074

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