GENERAL INFO

Title: 000004189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1468
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 Cl 4 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: -2717.75606375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1489 3.1003 0.3065 3.1190

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.8022 -204.3423 -172.4734 0.8391 -2.1738 -2.7873

JOB |

Energies

Energy Value Units
SCF Done: -2717.75604782 Eh
Zero-point correction 0.277273 Eh
Thermal correction to Energy 0.300720 Eh
Thermal correction to Enthalpy 0.301664 Eh
Thermal correction to Gibbs Free Energy 0.218210 Eh
Sum of electronic and zero-point Energies -2717.478775 Eh
Sum of electronic and thermal Energies -2717.455328 Eh
Sum of electronic and thermal Enthalpies -2717.454384 Eh
Sum of electronic and thermal Free Energies -2717.537837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2143 -3.1068 0.1717 3.1189

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.2011 -206.1248 -172.0694 -1.5628 2.2064 2.2286

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