GENERAL INFO

Title: 000127731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 Cl 2 N 2 O 2
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: -1756.36040056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0368 -4.2384 0.2002 4.2432

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2735 -134.3719 -141.1830 -1.6123 -5.3873 -6.5070

JOB |

Energies

Energy Value Units
SCF Done: -1756.36039697 Eh
Zero-point correction 0.215358 Eh
Thermal correction to Energy 0.233606 Eh
Thermal correction to Enthalpy 0.234550 Eh
Thermal correction to Gibbs Free Energy 0.167114 Eh
Sum of electronic and zero-point Energies -1756.145039 Eh
Sum of electronic and thermal Energies -1756.126791 Eh
Sum of electronic and thermal Enthalpies -1756.125847 Eh
Sum of electronic and thermal Free Energies -1756.193283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1058 1.0583 -0.1639 4.2431

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6115 -117.0873 -141.7959 -2.6280 6.6967 -4.8058

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