GENERAL INFO

Title: 000123365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91406
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: -313.969906846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4733 -0.2750 0.0447 0.5492

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2342 -53.7885 -52.5524 -0.1438 0.1048 -1.4901

JOB |

Energies

Energy Value Units
SCF Done: -313.969955874 Eh
Zero-point correction 0.218125 Eh
Thermal correction to Energy 0.228789 Eh
Thermal correction to Enthalpy 0.229734 Eh
Thermal correction to Gibbs Free Energy 0.181715 Eh
Sum of electronic and zero-point Energies -313.751831 Eh
Sum of electronic and thermal Energies -313.741167 Eh
Sum of electronic and thermal Enthalpies -313.740222 Eh
Sum of electronic and thermal Free Energies -313.788241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4045 -0.3703 0.0305 0.5492

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2594 -53.6841 -52.6782 0.1421 0.4240 -1.4797

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