GENERAL INFO

Title: 000078959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -352.053428594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0094 -0.0001 0.0094

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9984 -57.4103 -57.0455 -0.0005 -0.6903 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -352.053429576 Eh
Zero-point correction 0.229229 Eh
Thermal correction to Energy 0.238072 Eh
Thermal correction to Enthalpy 0.239017 Eh
Thermal correction to Gibbs Free Energy 0.195130 Eh
Sum of electronic and zero-point Energies -351.824200 Eh
Sum of electronic and thermal Energies -351.815357 Eh
Sum of electronic and thermal Enthalpies -351.814413 Eh
Sum of electronic and thermal Free Energies -351.858300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0094 -0.0001 0.0094

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0127 -57.4104 -57.0315 -0.0005 -0.6802 0.0000

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