GENERAL INFO

Title: 000137289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71112
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: -352.047142877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0515 0.0000 0.0000 0.0515

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4227 -57.9422 -57.6374 0.0001 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -352.047142877 Eh
Zero-point correction 0.228567 Eh
Thermal correction to Energy 0.237138 Eh
Thermal correction to Enthalpy 0.238082 Eh
Thermal correction to Gibbs Free Energy 0.196332 Eh
Sum of electronic and zero-point Energies -351.818576 Eh
Sum of electronic and thermal Energies -351.810005 Eh
Sum of electronic and thermal Enthalpies -351.809061 Eh
Sum of electronic and thermal Free Energies -351.850811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0515 0.0000 0.0000 0.0515

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4259 -57.9422 -57.6374 0.0001 0.0000 0.0000

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