GENERAL INFO

Title: 000137923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70622
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: -313.978324020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1249 0.0759 -0.0708 0.1624

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5499 -53.1659 -50.8612 -1.9955 -0.1000 0.1015

JOB |

Energies

Energy Value Units
SCF Done: -313.978316357 Eh
Zero-point correction 0.217306 Eh
Thermal correction to Energy 0.228312 Eh
Thermal correction to Enthalpy 0.229256 Eh
Thermal correction to Gibbs Free Energy 0.180742 Eh
Sum of electronic and zero-point Energies -313.761011 Eh
Sum of electronic and thermal Energies -313.750004 Eh
Sum of electronic and thermal Enthalpies -313.749060 Eh
Sum of electronic and thermal Free Energies -313.797574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1252 -0.0741 -0.0722 0.1624

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4890 -53.2149 -50.8614 -1.9907 0.1043 -0.0896

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