GENERAL INFO

Title: 000076697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 11 Cl 2 N 1 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: -2005.84987194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0324 3.2164 0.0606 3.2171

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0962 -154.3087 -172.0854 5.9320 -0.5014 1.1391

JOB |

Energies

Energy Value Units
SCF Done: -2005.84985166 Eh
Zero-point correction 0.262532 Eh
Thermal correction to Energy 0.283330 Eh
Thermal correction to Enthalpy 0.284274 Eh
Thermal correction to Gibbs Free Energy 0.210444 Eh
Sum of electronic and zero-point Energies -2005.587320 Eh
Sum of electronic and thermal Energies -2005.566522 Eh
Sum of electronic and thermal Enthalpies -2005.565577 Eh
Sum of electronic and thermal Free Energies -2005.639408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -3.2151 -0.1142 3.2171

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9987 -155.4183 -172.1170 4.9879 0.9936 0.0366

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