GENERAL INFO

Title: 000137775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 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: -1225.21693033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1556 0.5888 3.5439 8.9117

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1717 -129.8640 -125.0558 1.5821 2.3729 2.7617

JOB |

Energies

Energy Value Units
SCF Done: -1225.21688277 Eh
Zero-point correction 0.271555 Eh
Thermal correction to Energy 0.290582 Eh
Thermal correction to Enthalpy 0.291526 Eh
Thermal correction to Gibbs Free Energy 0.221028 Eh
Sum of electronic and zero-point Energies -1224.945328 Eh
Sum of electronic and thermal Energies -1224.926301 Eh
Sum of electronic and thermal Enthalpies -1224.925356 Eh
Sum of electronic and thermal Free Energies -1224.995855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0716 -3.7760 -0.1068 8.9118

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2433 -124.3803 -130.6947 -4.1329 0.4400 -1.5086

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