GENERAL INFO

Title: 000102598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81924
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: -350.823904352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5261 0.8336 -0.0035 0.9857

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5477 -52.9777 -58.3401 -1.1856 -0.0439 0.0197

JOB |

Energies

Energy Value Units
SCF Done: -350.823909011 Eh
Zero-point correction 0.202034 Eh
Thermal correction to Energy 0.211990 Eh
Thermal correction to Enthalpy 0.212934 Eh
Thermal correction to Gibbs Free Energy 0.165952 Eh
Sum of electronic and zero-point Energies -350.621875 Eh
Sum of electronic and thermal Energies -350.611919 Eh
Sum of electronic and thermal Enthalpies -350.610975 Eh
Sum of electronic and thermal Free Energies -350.657958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5162 -0.8397 0.0009 0.9857

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6965 -53.0181 -58.3400 -1.3633 0.0470 -0.0422

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