GENERAL INFO

Title: 000140134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73933
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: -313.970737412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2145 -0.2979 0.1451 0.3948

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7912 -52.6557 -51.2716 0.5944 -0.6131 0.2455

JOB |

Energies

Energy Value Units
SCF Done: -313.970756041 Eh
Zero-point correction 0.217623 Eh
Thermal correction to Energy 0.228364 Eh
Thermal correction to Enthalpy 0.229308 Eh
Thermal correction to Gibbs Free Energy 0.181882 Eh
Sum of electronic and zero-point Energies -313.753133 Eh
Sum of electronic and thermal Energies -313.742392 Eh
Sum of electronic and thermal Enthalpies -313.741448 Eh
Sum of electronic and thermal Free Energies -313.788874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2021 -0.3074 -0.1432 0.3947

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8554 -52.6294 -51.2766 -0.4702 -0.6401 -0.2206

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