GENERAL INFO

Title: 000140417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72730
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: -350.800811917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0670 -0.0007 0.1658 0.1788

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6280 -56.4246 -54.7476 0.0045 -3.3168 -0.0020

JOB |

Energies

Energy Value Units
SCF Done: -350.800802239 Eh
Zero-point correction 0.203937 Eh
Thermal correction to Energy 0.212856 Eh
Thermal correction to Enthalpy 0.213800 Eh
Thermal correction to Gibbs Free Energy 0.170065 Eh
Sum of electronic and zero-point Energies -350.596865 Eh
Sum of electronic and thermal Energies -350.587946 Eh
Sum of electronic and thermal Enthalpies -350.587002 Eh
Sum of electronic and thermal Free Energies -350.630738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0736 0.0005 -0.1630 0.1789

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3664 -56.4247 -55.0141 -0.0020 3.1507 -0.0006

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