GENERAL INFO

Title: 000118673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 12 Cl 1 N 1 O 4
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: -1583.57272655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6730 -3.0713 -0.5789 3.1970

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7635 -167.7707 -152.1527 -3.0662 0.3804 0.1844

JOB |

Energies

Energy Value Units
SCF Done: -1583.57276737 Eh
Zero-point correction 0.269832 Eh
Thermal correction to Energy 0.290172 Eh
Thermal correction to Enthalpy 0.291116 Eh
Thermal correction to Gibbs Free Energy 0.219963 Eh
Sum of electronic and zero-point Energies -1583.302936 Eh
Sum of electronic and thermal Energies -1583.282595 Eh
Sum of electronic and thermal Enthalpies -1583.281651 Eh
Sum of electronic and thermal Free Energies -1583.352804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5887 -2.9696 1.0270 3.1969

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2310 -166.7517 -152.4719 4.4782 0.7957 2.2500

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