GENERAL INFO

Title: 000140992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73707
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: -350.809231297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0205 -1.1221 -0.3942 1.1895

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1531 -59.1113 -55.0290 0.0835 -0.3132 -1.9349

JOB |

Energies

Energy Value Units
SCF Done: -350.809081602 Eh
Zero-point correction 0.206972 Eh
Thermal correction to Energy 0.214604 Eh
Thermal correction to Enthalpy 0.215548 Eh
Thermal correction to Gibbs Free Energy 0.175505 Eh
Sum of electronic and zero-point Energies -350.602110 Eh
Sum of electronic and thermal Energies -350.594477 Eh
Sum of electronic and thermal Enthalpies -350.593533 Eh
Sum of electronic and thermal Free Energies -350.633577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1035 1.0880 -0.4703 1.1898

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2069 -58.8896 -55.3438 0.4841 0.1256 2.2790

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