GENERAL INFO

Title: 000015539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11418
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 Cl 1 N 2
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: -1147.92989585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5096 -2.8058 1.3910 4.0131

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5141 -112.0333 -112.3251 -14.0532 5.5893 3.3104

JOB |

Energies

Energy Value Units
SCF Done: -1147.92993363 Eh
Zero-point correction 0.242040 Eh
Thermal correction to Energy 0.256866 Eh
Thermal correction to Enthalpy 0.257811 Eh
Thermal correction to Gibbs Free Energy 0.199439 Eh
Sum of electronic and zero-point Energies -1147.687894 Eh
Sum of electronic and thermal Energies -1147.673067 Eh
Sum of electronic and thermal Enthalpies -1147.672123 Eh
Sum of electronic and thermal Free Energies -1147.730494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8816 3.3257 1.2264 4.0131

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6292 -104.8237 -111.7407 -16.6559 -5.1756 -1.8180

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