GENERAL INFO

Title: 000140555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72620
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: -313.977323303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0342 0.0134 -0.0110 0.0383

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7414 -54.4004 -51.4965 -0.5728 0.2981 0.5069

JOB |

Energies

Energy Value Units
SCF Done: -313.977325482 Eh
Zero-point correction 0.216870 Eh
Thermal correction to Energy 0.227739 Eh
Thermal correction to Enthalpy 0.228683 Eh
Thermal correction to Gibbs Free Energy 0.181670 Eh
Sum of electronic and zero-point Energies -313.760456 Eh
Sum of electronic and thermal Energies -313.749586 Eh
Sum of electronic and thermal Enthalpies -313.748642 Eh
Sum of electronic and thermal Free Energies -313.795656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0342 -0.0137 -0.0100 0.0381

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7493 -54.4356 -51.4512 -0.6003 -0.2801 -0.3680

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