GENERAL INFO

Title: 000012330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12845
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: -313.981659963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1348 -0.2250 -0.0620 0.2695

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0609 -51.3808 -53.3195 1.1321 -0.8027 0.8617

JOB |

Energies

Energy Value Units
SCF Done: -313.981654866 Eh
Zero-point correction 0.217407 Eh
Thermal correction to Energy 0.228539 Eh
Thermal correction to Enthalpy 0.229483 Eh
Thermal correction to Gibbs Free Energy 0.179958 Eh
Sum of electronic and zero-point Energies -313.764248 Eh
Sum of electronic and thermal Energies -313.753116 Eh
Sum of electronic and thermal Enthalpies -313.752172 Eh
Sum of electronic and thermal Free Energies -313.801697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1441 0.2094 0.0895 0.2695

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9985 -51.3272 -53.4418 0.3948 1.3444 0.6656

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