GENERAL INFO

Title: 000143842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77642
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: -313.971580822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1204 0.4283 0.0653 0.4497

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8163 -52.5000 -51.2124 0.6735 0.0198 0.1930

JOB |

Energies

Energy Value Units
SCF Done: -313.971596039 Eh
Zero-point correction 0.217448 Eh
Thermal correction to Energy 0.228238 Eh
Thermal correction to Enthalpy 0.229182 Eh
Thermal correction to Gibbs Free Energy 0.181577 Eh
Sum of electronic and zero-point Energies -313.754148 Eh
Sum of electronic and thermal Energies -313.743358 Eh
Sum of electronic and thermal Enthalpies -313.742414 Eh
Sum of electronic and thermal Free Energies -313.790019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0935 -0.4354 -0.0617 0.4495

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8850 -52.4570 -51.2209 -0.5204 0.1126 0.2314

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