GENERAL INFO

Title: 000114083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94243
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 13 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: -1968.94001176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2330 -1.2586 2.2876 2.6214

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.0306 -149.3873 -159.0283 -7.2680 14.0288 -1.5742

JOB |

Energies

Energy Value Units
SCF Done: -1968.94006585 Eh
Zero-point correction 0.276989 Eh
Thermal correction to Energy 0.299261 Eh
Thermal correction to Enthalpy 0.300205 Eh
Thermal correction to Gibbs Free Energy 0.223156 Eh
Sum of electronic and zero-point Energies -1968.663076 Eh
Sum of electronic and thermal Energies -1968.640805 Eh
Sum of electronic and thermal Enthalpies -1968.639861 Eh
Sum of electronic and thermal Free Energies -1968.716909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1573 1.5316 2.1211 2.6210

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.7459 -150.3787 -157.1271 -10.9618 -10.3737 0.4523

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