GENERAL INFO

Title: 000087265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57026
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: -350.791123422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0191 -0.3394 0.0941 1.0782

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5109 -55.1374 -56.1079 -1.6145 0.8340 -0.8034

JOB |

Energies

Energy Value Units
SCF Done: -350.791168028 Eh
Zero-point correction 0.203573 Eh
Thermal correction to Energy 0.212871 Eh
Thermal correction to Enthalpy 0.213816 Eh
Thermal correction to Gibbs Free Energy 0.169520 Eh
Sum of electronic and zero-point Energies -350.587595 Eh
Sum of electronic and thermal Energies -350.578297 Eh
Sum of electronic and thermal Enthalpies -350.577353 Eh
Sum of electronic and thermal Free Energies -350.621648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0148 -0.3535 0.0887 1.0783

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7957 -55.0943 -56.1176 -1.5393 0.8158 -0.8049

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