GENERAL INFO

Title: 000032935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22127
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: -313.977379567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0546 -0.0484 0.0080 0.0734

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1000 -54.3306 -50.7560 0.9462 -0.1415 -0.0804

JOB |

Energies

Energy Value Units
SCF Done: -313.977383629 Eh
Zero-point correction 0.217931 Eh
Thermal correction to Energy 0.228870 Eh
Thermal correction to Enthalpy 0.229814 Eh
Thermal correction to Gibbs Free Energy 0.180616 Eh
Sum of electronic and zero-point Energies -313.759452 Eh
Sum of electronic and thermal Energies -313.748513 Eh
Sum of electronic and thermal Enthalpies -313.747569 Eh
Sum of electronic and thermal Free Energies -313.796767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0533 0.0502 -0.0064 0.0735

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0605 -54.3680 -50.7697 -0.8800 0.1101 -0.2186

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