GENERAL INFO

Title: 000135978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70012
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: -350.816166405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0997 0.0000 0.0000 0.0997

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0230 -56.3271 -54.5263 0.0004 -0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -350.816166404 Eh
Zero-point correction 0.206440 Eh
Thermal correction to Energy 0.214178 Eh
Thermal correction to Enthalpy 0.215122 Eh
Thermal correction to Gibbs Free Energy 0.174729 Eh
Sum of electronic and zero-point Energies -350.609726 Eh
Sum of electronic and thermal Energies -350.601989 Eh
Sum of electronic and thermal Enthalpies -350.601045 Eh
Sum of electronic and thermal Free Energies -350.641437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0997 0.0000 0.0000 0.0997

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0260 -56.3271 -54.5263 0.0005 0.0001 -0.0001

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