GENERAL INFO

Title: 000031756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19982
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: -1069.46983025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0478 -3.7770 0.0020 4.2964

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5730 -83.1021 -105.7120 5.5182 -0.0008 -0.0098

JOB |

Energies

Energy Value Units
SCF Done: -1069.46984298 Eh
Zero-point correction 0.185628 Eh
Thermal correction to Energy 0.198069 Eh
Thermal correction to Enthalpy 0.199013 Eh
Thermal correction to Gibbs Free Energy 0.146767 Eh
Sum of electronic and zero-point Energies -1069.284215 Eh
Sum of electronic and thermal Energies -1069.271774 Eh
Sum of electronic and thermal Enthalpies -1069.270829 Eh
Sum of electronic and thermal Free Energies -1069.323076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9025 3.8522 0.0012 4.2964

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4044 -83.4699 -105.7122 6.3872 -0.0005 0.0041

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