GENERAL INFO

Title: 000015404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12460
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: -313.977416676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3316 -0.6073 0.0456 0.6935

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6092 -52.6254 -53.4080 1.1472 -1.6392 -0.6023

JOB |

Energies

Energy Value Units
SCF Done: -313.977402960 Eh
Zero-point correction 0.218436 Eh
Thermal correction to Energy 0.229138 Eh
Thermal correction to Enthalpy 0.230082 Eh
Thermal correction to Gibbs Free Energy 0.181619 Eh
Sum of electronic and zero-point Energies -313.758967 Eh
Sum of electronic and thermal Energies -313.748265 Eh
Sum of electronic and thermal Enthalpies -313.747321 Eh
Sum of electronic and thermal Free Energies -313.795784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4047 0.5623 0.0365 0.6938

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8799 -52.1220 -53.6628 -1.3642 1.3491 -0.5841

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