GENERAL INFO

Title: 000140138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73929
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: -313.979319522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0854 -0.1723 0.0948 0.2144

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8478 -52.3303 -53.1548 0.0992 0.1650 -1.5929

JOB |

Energies

Energy Value Units
SCF Done: -313.979295313 Eh
Zero-point correction 0.217914 Eh
Thermal correction to Energy 0.228967 Eh
Thermal correction to Enthalpy 0.229911 Eh
Thermal correction to Gibbs Free Energy 0.180253 Eh
Sum of electronic and zero-point Energies -313.761382 Eh
Sum of electronic and thermal Energies -313.750329 Eh
Sum of electronic and thermal Enthalpies -313.749384 Eh
Sum of electronic and thermal Free Energies -313.799043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1092 0.1553 0.1001 0.2146

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8951 -52.4015 -53.0468 0.2985 -0.3480 1.5790

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