GENERAL INFO

Title: 000012096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6657
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: -315.193579770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0044 0.0512 -0.0853 0.0996

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0924 -53.8966 -54.1794 0.1289 0.3057 -0.1415

JOB |

Energies

Energy Value Units
SCF Done: -315.193594539 Eh
Zero-point correction 0.241493 Eh
Thermal correction to Energy 0.252639 Eh
Thermal correction to Enthalpy 0.253583 Eh
Thermal correction to Gibbs Free Energy 0.204923 Eh
Sum of electronic and zero-point Energies -314.952102 Eh
Sum of electronic and thermal Energies -314.940956 Eh
Sum of electronic and thermal Enthalpies -314.940011 Eh
Sum of electronic and thermal Free Energies -314.988672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0047 -0.0523 0.0846 0.0996

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0969 -53.8881 -54.1783 -0.1107 -0.3060 -0.1362

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