GENERAL INFO

Title: 000238033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H13ClN2O2
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: -1602.71315463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4180 -0.9698 2.6656 4.4417

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3399 -153.5649 -177.6160 -16.9257 12.9764 3.1271

JOB |

Energies

Energy Value Units
SCF Done: -1602.71320856 Eh
Zero-point correction 0.296740 Eh
Thermal correction to Energy 0.317860 Eh
Thermal correction to Enthalpy 0.318804 Eh
Thermal correction to Gibbs Free Energy 0.245753 Eh
Sum of electronic and zero-point Energies -1602.416468 Eh
Sum of electronic and thermal Energies -1602.395349 Eh
Sum of electronic and thermal Enthalpies -1602.394404 Eh
Sum of electronic and thermal Free Energies -1602.467456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4574 -1.8671 -2.0712 4.4418

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5390 -158.1230 -172.3774 19.4517 7.2207 -9.3568

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