GENERAL INFO

Title: 000088772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 10 Cl 1 N 1
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: -1129.56963271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6885 0.7081 -0.0001 2.7802

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3540 -91.9209 -118.4942 4.8336 -0.0002 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -1129.56965194 Eh
Zero-point correction 0.210576 Eh
Thermal correction to Energy 0.223581 Eh
Thermal correction to Enthalpy 0.224526 Eh
Thermal correction to Gibbs Free Energy 0.170851 Eh
Sum of electronic and zero-point Energies -1129.359076 Eh
Sum of electronic and thermal Energies -1129.346070 Eh
Sum of electronic and thermal Enthalpies -1129.345126 Eh
Sum of electronic and thermal Free Energies -1129.398800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6549 -0.8246 -0.0001 2.7800

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4393 -91.6762 -118.4944 3.9379 0.0002 0.0008

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