GENERAL INFO

Title: 000252361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H16
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: -314.009060550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0806 0.1354 0.1576

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6844 -52.9535 -51.8181 -0.0001 0.0000 -0.2184

JOB |

Energies

Energy Value Units
SCF Done: -314.009058520 Eh
Zero-point correction 0.221596 Eh
Thermal correction to Energy 0.230413 Eh
Thermal correction to Enthalpy 0.231357 Eh
Thermal correction to Gibbs Free Energy 0.189015 Eh
Sum of electronic and zero-point Energies -313.787463 Eh
Sum of electronic and thermal Energies -313.778646 Eh
Sum of electronic and thermal Enthalpies -313.777701 Eh
Sum of electronic and thermal Free Energies -313.820043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0817 -0.1347 0.1576

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6843 -52.9535 -51.8112 0.0000 0.0000 0.2054

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