GENERAL INFO

Title: 000125940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 Cl 2 N 2 O 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: -1567.08356861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4869 -1.6857 1.4273 4.1276

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4534 -118.1975 -117.1032 -9.5167 6.7018 3.5353

JOB |

Energies

Energy Value Units
SCF Done: -1567.08356394 Eh
Zero-point correction 0.194162 Eh
Thermal correction to Energy 0.209806 Eh
Thermal correction to Enthalpy 0.210750 Eh
Thermal correction to Gibbs Free Energy 0.149807 Eh
Sum of electronic and zero-point Energies -1566.889402 Eh
Sum of electronic and thermal Energies -1566.873758 Eh
Sum of electronic and thermal Enthalpies -1566.872814 Eh
Sum of electronic and thermal Free Energies -1566.933757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5479 0.8086 1.9475 4.1272

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3498 -114.5871 -119.9893 7.9740 10.0802 -2.4090

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