GENERAL INFO

Title: 000030832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 13 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: -1190.81466629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0104 -0.0010 -0.6827 2.1231

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6015 -114.1754 -118.0185 0.0051 10.5796 -0.0055

JOB |

Energies

Energy Value Units
SCF Done: -1190.81468440 Eh
Zero-point correction 0.254635 Eh
Thermal correction to Energy 0.269918 Eh
Thermal correction to Enthalpy 0.270862 Eh
Thermal correction to Gibbs Free Energy 0.209980 Eh
Sum of electronic and zero-point Energies -1190.560049 Eh
Sum of electronic and thermal Energies -1190.544767 Eh
Sum of electronic and thermal Enthalpies -1190.543823 Eh
Sum of electronic and thermal Free Energies -1190.604704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0288 0.0000 0.6263 2.1232

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5282 -114.1754 -117.3653 0.0003 9.8974 0.0006

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