GENERAL INFO

Title: 000117414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 Cl 2 N 2 O 1
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: -1605.12822330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4685 -2.8872 2.1567 3.6341

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9589 -106.6712 -120.0098 -15.4384 0.0268 -1.0005

JOB |

Energies

Energy Value Units
SCF Done: -1605.12816837 Eh
Zero-point correction 0.199964 Eh
Thermal correction to Energy 0.216281 Eh
Thermal correction to Enthalpy 0.217225 Eh
Thermal correction to Gibbs Free Energy 0.154532 Eh
Sum of electronic and zero-point Energies -1604.928204 Eh
Sum of electronic and thermal Energies -1604.911888 Eh
Sum of electronic and thermal Enthalpies -1604.910944 Eh
Sum of electronic and thermal Free Energies -1604.973636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9586 2.9693 -1.8634 3.6343

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5849 -100.2198 -118.9530 14.8906 2.2889 0.2097

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