GENERAL INFO

Title: 000219385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12Cl2N2O2
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: -1491.27013862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0004 -2.9079 2.9079

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2769 -115.0292 -100.2073 -10.3316 -0.0008 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -1491.27015186 Eh
Zero-point correction 0.200999 Eh
Thermal correction to Energy 0.215608 Eh
Thermal correction to Enthalpy 0.216552 Eh
Thermal correction to Gibbs Free Energy 0.155764 Eh
Sum of electronic and zero-point Energies -1491.069153 Eh
Sum of electronic and thermal Energies -1491.054544 Eh
Sum of electronic and thermal Enthalpies -1491.053600 Eh
Sum of electronic and thermal Free Energies -1491.114388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0004 -2.9080 2.9080

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9402 -115.3650 -98.3880 -9.9323 -0.0008 -0.0018

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