GENERAL INFO

Title: 000136729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69357
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: -314.001110260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0227 -0.0069 -0.0410 0.0474

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3200 -53.2173 -51.5646 -0.1980 0.1422 0.0930

JOB |

Energies

Energy Value Units
SCF Done: -314.001108755 Eh
Zero-point correction 0.220957 Eh
Thermal correction to Energy 0.230435 Eh
Thermal correction to Enthalpy 0.231380 Eh
Thermal correction to Gibbs Free Energy 0.186153 Eh
Sum of electronic and zero-point Energies -313.780151 Eh
Sum of electronic and thermal Energies -313.770673 Eh
Sum of electronic and thermal Enthalpies -313.769729 Eh
Sum of electronic and thermal Free Energies -313.814955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0228 0.0063 -0.0411 0.0474

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3173 -53.2206 -51.5621 -0.2003 -0.1437 -0.0675

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