GENERAL INFO

Title: 000023313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16152
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: -314.007336103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1070 0.0000 0.0000 0.1070

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4482 -53.0495 -51.8366 0.0000 0.0000 -0.2885

JOB |

Energies

Energy Value Units
SCF Done: -314.007332385 Eh
Zero-point correction 0.221664 Eh
Thermal correction to Energy 0.230509 Eh
Thermal correction to Enthalpy 0.231453 Eh
Thermal correction to Gibbs Free Energy 0.189018 Eh
Sum of electronic and zero-point Energies -313.785669 Eh
Sum of electronic and thermal Energies -313.776823 Eh
Sum of electronic and thermal Enthalpies -313.775879 Eh
Sum of electronic and thermal Free Energies -313.818315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1070 0.0000 0.0000 0.1070

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4407 -53.0546 -51.8316 0.0000 0.0000 -0.2779

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