GENERAL INFO

Title: 000136677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69404
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: -350.835180373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0745 0.1987 -0.2131 0.3008

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6301 -55.3057 -56.6778 0.1003 0.3451 -1.1614

JOB |

Energies

Energy Value Units
SCF Done: -350.835137562 Eh
Zero-point correction 0.205397 Eh
Thermal correction to Energy 0.213901 Eh
Thermal correction to Enthalpy 0.214845 Eh
Thermal correction to Gibbs Free Energy 0.171666 Eh
Sum of electronic and zero-point Energies -350.629741 Eh
Sum of electronic and thermal Energies -350.621237 Eh
Sum of electronic and thermal Enthalpies -350.620293 Eh
Sum of electronic and thermal Free Energies -350.663472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0660 0.2173 0.1974 0.3009

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6304 -55.1341 -56.8725 -0.0604 0.3582 1.0200

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