GENERAL INFO

Title: 000037320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23248
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 Cl 2 N 2 O 2
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: -1796.92995931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 3.5558 -0.0021 3.5558

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0930 -153.4635 -146.3381 0.0016 7.0431 0.0031

JOB |

Energies

Energy Value Units
SCF Done: -1796.92995586 Eh
Zero-point correction 0.266153 Eh
Thermal correction to Energy 0.287641 Eh
Thermal correction to Enthalpy 0.288585 Eh
Thermal correction to Gibbs Free Energy 0.212199 Eh
Sum of electronic and zero-point Energies -1796.663803 Eh
Sum of electronic and thermal Energies -1796.642315 Eh
Sum of electronic and thermal Enthalpies -1796.641371 Eh
Sum of electronic and thermal Free Energies -1796.717757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 3.5559 0.0007 3.5559

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8922 -155.3413 -146.5391 0.0005 6.4553 -0.0008

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