GENERAL INFO

Title: 000140593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72587
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: -313.978894756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0567 -0.2203 -0.0058 0.2276

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3427 -51.2099 -53.8698 0.6656 -0.7154 0.5510

JOB |

Energies

Energy Value Units
SCF Done: -313.978875225 Eh
Zero-point correction 0.217681 Eh
Thermal correction to Energy 0.228626 Eh
Thermal correction to Enthalpy 0.229570 Eh
Thermal correction to Gibbs Free Energy 0.181640 Eh
Sum of electronic and zero-point Energies -313.761194 Eh
Sum of electronic and thermal Energies -313.750249 Eh
Sum of electronic and thermal Enthalpies -313.749305 Eh
Sum of electronic and thermal Free Energies -313.797235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0559 0.2204 0.0166 0.2280

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3385 -51.1371 -53.9522 0.5907 0.7787 -0.2817

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