GENERAL INFO

Title: 000043664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1300.18428681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0873 -1.3862 -1.9702 2.4106

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1243 -118.2152 -131.0340 2.5725 8.2214 5.9378

JOB |

Energies

Energy Value Units
SCF Done: -1300.18431952 Eh
Zero-point correction 0.264954 Eh
Thermal correction to Energy 0.281893 Eh
Thermal correction to Enthalpy 0.282838 Eh
Thermal correction to Gibbs Free Energy 0.219164 Eh
Sum of electronic and zero-point Energies -1299.919365 Eh
Sum of electronic and thermal Energies -1299.902426 Eh
Sum of electronic and thermal Enthalpies -1299.901482 Eh
Sum of electronic and thermal Free Energies -1299.965155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3702 -1.6661 1.7018 2.4102

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1472 -117.0165 -132.7681 6.2787 5.8837 -5.4934

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