GENERAL INFO

Title: 000212217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125515
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12Cl2N2O2
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: -1719.52728443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0027 0.9406 1.6275 2.1304

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3442 -130.6636 -130.0034 1.5829 -3.0032 3.6597

JOB |

Energies

Energy Value Units
SCF Done: -1719.52726121 Eh
Zero-point correction 0.232902 Eh
Thermal correction to Energy 0.252074 Eh
Thermal correction to Enthalpy 0.253018 Eh
Thermal correction to Gibbs Free Energy 0.181949 Eh
Sum of electronic and zero-point Energies -1719.294360 Eh
Sum of electronic and thermal Energies -1719.275187 Eh
Sum of electronic and thermal Enthalpies -1719.274243 Eh
Sum of electronic and thermal Free Energies -1719.345312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0174 -1.6819 0.8193 2.1296

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9912 -127.0302 -130.1122 3.5078 4.3747 -3.6657

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