GENERAL INFO

Title: 000138097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 Cl 1
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: -849.468816373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2798 1.8973 0.0612 2.9666

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7328 -73.9166 -74.4319 3.8963 0.7649 -1.2136

JOB |

Energies

Energy Value Units
SCF Done: -849.468892347 Eh
Zero-point correction 0.223245 Eh
Thermal correction to Energy 0.234220 Eh
Thermal correction to Enthalpy 0.235164 Eh
Thermal correction to Gibbs Free Energy 0.187570 Eh
Sum of electronic and zero-point Energies -849.245647 Eh
Sum of electronic and thermal Energies -849.234672 Eh
Sum of electronic and thermal Enthalpies -849.233728 Eh
Sum of electronic and thermal Free Energies -849.281322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6232 1.3830 0.0416 2.9658

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8914 -72.4516 -74.3317 -2.1624 0.7675 1.0025

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