GENERAL INFO

Title: 000009266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6170
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: -313.988754778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0208 0.0001 0.0198 0.0287

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4466 -52.3308 -52.1951 -0.0002 0.0592 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -313.988753447 Eh
Zero-point correction 0.223612 Eh
Thermal correction to Energy 0.231863 Eh
Thermal correction to Enthalpy 0.232807 Eh
Thermal correction to Gibbs Free Energy 0.191508 Eh
Sum of electronic and zero-point Energies -313.765141 Eh
Sum of electronic and thermal Energies -313.756891 Eh
Sum of electronic and thermal Enthalpies -313.755946 Eh
Sum of electronic and thermal Free Energies -313.797246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0209 0.0001 -0.0197 0.0287

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4462 -52.3307 -52.1954 0.0001 0.0601 0.0000

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