GENERAL INFO

Title: 000140076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73984
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: -350.834323590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2663 -0.0002 0.2702 0.3794

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4911 -53.7919 -56.8358 -0.0013 -1.0181 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -350.834327145 Eh
Zero-point correction 0.206815 Eh
Thermal correction to Energy 0.214761 Eh
Thermal correction to Enthalpy 0.215705 Eh
Thermal correction to Gibbs Free Energy 0.174051 Eh
Sum of electronic and zero-point Energies -350.627512 Eh
Sum of electronic and thermal Energies -350.619566 Eh
Sum of electronic and thermal Enthalpies -350.618622 Eh
Sum of electronic and thermal Free Energies -350.660276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2695 -0.0002 0.2670 0.3793

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4858 -53.7918 -56.8564 -0.0012 -0.9943 -0.0009

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