GENERAL INFO

Title: 000245210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12Cl2N2O
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: -1644.39662541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0145 -1.2089 4.7261 4.9826

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7128 -120.8651 -116.9643 -3.4392 -2.2622 -12.6721

JOB |

Energies

Energy Value Units
SCF Done: -1644.39662083 Eh
Zero-point correction 0.227353 Eh
Thermal correction to Energy 0.245359 Eh
Thermal correction to Enthalpy 0.246303 Eh
Thermal correction to Gibbs Free Energy 0.177980 Eh
Sum of electronic and zero-point Energies -1644.169268 Eh
Sum of electronic and thermal Energies -1644.151262 Eh
Sum of electronic and thermal Enthalpies -1644.150318 Eh
Sum of electronic and thermal Free Energies -1644.218640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6402 3.1237 -3.8284 4.9824

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2107 -109.2044 -126.8172 0.3930 4.9501 -10.7525

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