GENERAL INFO

Title: 000245139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H12Cl2N2O2
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: -1871.77711560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -1.9598 0.0028 1.9598

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1979 -148.7919 -167.5090 0.0012 0.5080 -0.0145

JOB |

Energies

Energy Value Units
SCF Done: -1871.77707865 Eh
Zero-point correction 0.256645 Eh
Thermal correction to Energy 0.277099 Eh
Thermal correction to Enthalpy 0.278043 Eh
Thermal correction to Gibbs Free Energy 0.205255 Eh
Sum of electronic and zero-point Energies -1871.520434 Eh
Sum of electronic and thermal Energies -1871.499980 Eh
Sum of electronic and thermal Enthalpies -1871.499036 Eh
Sum of electronic and thermal Free Energies -1871.571824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0016 1.9594 1.9594

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4352 -166.2762 -148.9732 8.6385 0.0013 -0.0036

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