GENERAL INFO

Title: 000138683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71898
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: -313.970685005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.4734 -0.1033 0.4845

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9747 -52.1831 -51.2189 -0.0001 0.0004 -0.0539

JOB |

Energies

Energy Value Units
SCF Done: -313.970688515 Eh
Zero-point correction 0.217478 Eh
Thermal correction to Energy 0.228103 Eh
Thermal correction to Enthalpy 0.229048 Eh
Thermal correction to Gibbs Free Energy 0.182548 Eh
Sum of electronic and zero-point Energies -313.753211 Eh
Sum of electronic and thermal Energies -313.742585 Eh
Sum of electronic and thermal Enthalpies -313.741641 Eh
Sum of electronic and thermal Free Energies -313.788141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.4742 -0.0988 0.4844

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9747 -52.2120 -51.2145 0.0002 0.0000 -0.0394

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