GENERAL INFO

Title: 000094498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 Cl 2 N 2 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: -1833.84354250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5148 1.0946 -2.1885 3.5089

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5037 -143.6176 -146.5195 -9.4933 -1.0383 -8.0193

JOB |

Energies

Energy Value Units
SCF Done: -1833.84352617 Eh
Zero-point correction 0.258631 Eh
Thermal correction to Energy 0.281235 Eh
Thermal correction to Enthalpy 0.282179 Eh
Thermal correction to Gibbs Free Energy 0.204861 Eh
Sum of electronic and zero-point Energies -1833.584895 Eh
Sum of electronic and thermal Energies -1833.562291 Eh
Sum of electronic and thermal Enthalpies -1833.561347 Eh
Sum of electronic and thermal Free Energies -1833.638665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5532 -1.1888 2.0920 3.5083

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6683 -139.5505 -147.6639 9.6270 3.6969 -7.9804

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