GENERAL INFO

Title: 000017779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11493
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: -314.002864830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0178 0.0030 0.1134 0.1148

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5457 -53.0911 -51.8158 -0.0409 0.2108 0.2852

JOB |

Energies

Energy Value Units
SCF Done: -314.002839434 Eh
Zero-point correction 0.220247 Eh
Thermal correction to Energy 0.229743 Eh
Thermal correction to Enthalpy 0.230688 Eh
Thermal correction to Gibbs Free Energy 0.186121 Eh
Sum of electronic and zero-point Energies -313.782592 Eh
Sum of electronic and thermal Energies -313.773096 Eh
Sum of electronic and thermal Enthalpies -313.772152 Eh
Sum of electronic and thermal Free Energies -313.816718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0163 0.0057 0.1137 0.1150

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5475 -53.0851 -51.8125 -0.0587 0.1786 0.3118

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