GENERAL INFO

Title: 000085837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14
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: -350.820953352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2479 0.4431 0.0559 0.5108

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8584 -55.8658 -55.1670 -1.4211 0.7659 0.8427

JOB |

Energies

Energy Value Units
SCF Done: -350.820980873 Eh
Zero-point correction 0.205531 Eh
Thermal correction to Energy 0.213700 Eh
Thermal correction to Enthalpy 0.214644 Eh
Thermal correction to Gibbs Free Energy 0.173007 Eh
Sum of electronic and zero-point Energies -350.615450 Eh
Sum of electronic and thermal Energies -350.607281 Eh
Sum of electronic and thermal Enthalpies -350.606337 Eh
Sum of electronic and thermal Free Energies -350.647974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2283 0.4535 0.0550 0.5107

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7863 -55.9930 -55.1666 -1.5027 0.7164 0.8583

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