GENERAL INFO

Title: 000018866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 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: -1069.46990470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8456 -5.4799 0.0007 6.1747

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5430 -82.6170 -105.7170 -3.6134 -0.0002 -0.0028

JOB |

Energies

Energy Value Units
SCF Done: -1069.46995937 Eh
Zero-point correction 0.185634 Eh
Thermal correction to Energy 0.198052 Eh
Thermal correction to Enthalpy 0.198996 Eh
Thermal correction to Gibbs Free Energy 0.146827 Eh
Sum of electronic and zero-point Energies -1069.284325 Eh
Sum of electronic and thermal Energies -1069.271907 Eh
Sum of electronic and thermal Enthalpies -1069.270963 Eh
Sum of electronic and thermal Free Energies -1069.323132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2777 5.2327 0.0007 6.1745

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4423 -81.9097 -105.7186 -0.3917 0.0006 0.0026

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