GENERAL INFO

Title: 000010720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6424
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: -350.835451012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0230 0.0000 0.2712 0.2722

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9123 -54.4779 -56.9623 -0.0001 -0.9235 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -350.835465157 Eh
Zero-point correction 0.204808 Eh
Thermal correction to Energy 0.213508 Eh
Thermal correction to Enthalpy 0.214452 Eh
Thermal correction to Gibbs Free Energy 0.172047 Eh
Sum of electronic and zero-point Energies -350.630657 Eh
Sum of electronic and thermal Energies -350.621957 Eh
Sum of electronic and thermal Enthalpies -350.621013 Eh
Sum of electronic and thermal Free Energies -350.663418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0111 0.0000 -0.2719 0.2721

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8356 -54.4775 -57.0393 0.0000 0.8251 0.0000

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