GENERAL INFO

Title: 000141638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73201
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: -350.764323553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5171 -0.0183 0.1416 0.5364

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9558 -55.4780 -56.6633 0.3391 0.2821 0.1701

JOB |

Energies

Energy Value Units
SCF Done: -350.764327872 Eh
Zero-point correction 0.199778 Eh
Thermal correction to Energy 0.211477 Eh
Thermal correction to Enthalpy 0.212422 Eh
Thermal correction to Gibbs Free Energy 0.159505 Eh
Sum of electronic and zero-point Energies -350.564550 Eh
Sum of electronic and thermal Energies -350.552850 Eh
Sum of electronic and thermal Enthalpies -350.551906 Eh
Sum of electronic and thermal Free Energies -350.604822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5184 -0.0153 0.1374 0.5365

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1192 -55.4606 -56.6676 0.4012 0.3379 0.1186

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