GENERAL INFO

Title: 000077123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48281
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: -1069.46688702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2463 -0.8745 0.8997 1.7685

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4603 -99.4121 -98.5613 3.6294 -2.8172 -6.7156

JOB |

Energies

Energy Value Units
SCF Done: -1069.46691608 Eh
Zero-point correction 0.186168 Eh
Thermal correction to Energy 0.198223 Eh
Thermal correction to Enthalpy 0.199167 Eh
Thermal correction to Gibbs Free Energy 0.146812 Eh
Sum of electronic and zero-point Energies -1069.280748 Eh
Sum of electronic and thermal Energies -1069.268694 Eh
Sum of electronic and thermal Enthalpies -1069.267749 Eh
Sum of electronic and thermal Free Energies -1069.320104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3430 1.1488 0.0397 1.7678

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7800 -92.0485 -105.7185 -6.1777 0.0145 0.0697

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