GENERAL INFO

Title: 000140991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73708
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: -350.815559651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5366 0.8375 0.0121 0.9948

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1128 -58.1803 -54.5075 -1.4107 -0.1205 0.1691

JOB |

Energies

Energy Value Units
SCF Done: -350.815552815 Eh
Zero-point correction 0.206557 Eh
Thermal correction to Energy 0.214103 Eh
Thermal correction to Enthalpy 0.215047 Eh
Thermal correction to Gibbs Free Energy 0.175320 Eh
Sum of electronic and zero-point Energies -350.608996 Eh
Sum of electronic and thermal Energies -350.601450 Eh
Sum of electronic and thermal Enthalpies -350.600505 Eh
Sum of electronic and thermal Free Energies -350.640232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4004 0.9112 -0.0066 0.9953

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7866 -58.6546 -54.5086 -0.9296 -0.1251 0.2263

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