GENERAL INFO

Title: 000135638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 13 Cl 2 N 3 O 3
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: -2078.28541794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9939 -3.7849 1.6597 4.5886

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.8345 -201.2088 -158.2135 -12.3231 13.8378 -1.8014

JOB |

Energies

Energy Value Units
SCF Done: -2078.28543544 Eh
Zero-point correction 0.284458 Eh
Thermal correction to Energy 0.310073 Eh
Thermal correction to Enthalpy 0.311017 Eh
Thermal correction to Gibbs Free Energy 0.224492 Eh
Sum of electronic and zero-point Energies -2078.000977 Eh
Sum of electronic and thermal Energies -2077.975362 Eh
Sum of electronic and thermal Enthalpies -2077.974418 Eh
Sum of electronic and thermal Free Energies -2078.060944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2263 3.6355 1.6979 4.5887

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.5782 -200.6320 -158.7690 -14.0203 -14.9163 2.0443

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