GENERAL INFO

Title: 000075116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 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: -1794.59253686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8644 -9.1529 -0.3380 9.3470

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8026 -136.2512 -130.0684 -16.0212 2.9783 -0.1006

JOB |

Energies

Energy Value Units
SCF Done: -1794.59253610 Eh
Zero-point correction 0.234608 Eh
Thermal correction to Energy 0.254798 Eh
Thermal correction to Enthalpy 0.255743 Eh
Thermal correction to Gibbs Free Energy 0.181203 Eh
Sum of electronic and zero-point Energies -1794.357928 Eh
Sum of electronic and thermal Energies -1794.337738 Eh
Sum of electronic and thermal Enthalpies -1794.336793 Eh
Sum of electronic and thermal Free Energies -1794.411333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3703 9.3176 -0.6388 9.3468

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6130 -139.4910 -131.3386 18.0113 -6.2888 4.1354

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