GENERAL INFO

Title: 000138271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72267
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: -313.980618114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1348 0.2369 -0.1172 0.2967

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7041 -50.9340 -53.5996 -0.3733 -0.8407 -0.1047

JOB |

Energies

Energy Value Units
SCF Done: -313.980621266 Eh
Zero-point correction 0.217771 Eh
Thermal correction to Energy 0.228834 Eh
Thermal correction to Enthalpy 0.229778 Eh
Thermal correction to Gibbs Free Energy 0.180505 Eh
Sum of electronic and zero-point Energies -313.762850 Eh
Sum of electronic and thermal Energies -313.751787 Eh
Sum of electronic and thermal Enthalpies -313.750843 Eh
Sum of electronic and thermal Free Energies -313.800117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1394 0.2544 0.0616 0.2965

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7257 -51.0454 -53.4931 0.1752 -0.9274 -0.4526

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