GENERAL INFO

Title: 000097718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 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: -1756.46680613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4925 -0.6435 -0.9553 1.2527

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3766 -145.3980 -134.7909 -0.7323 4.9543 8.0284

JOB |

Energies

Energy Value Units
SCF Done: -1756.46680770 Eh
Zero-point correction 0.217536 Eh
Thermal correction to Energy 0.235466 Eh
Thermal correction to Enthalpy 0.236410 Eh
Thermal correction to Gibbs Free Energy 0.168961 Eh
Sum of electronic and zero-point Energies -1756.249272 Eh
Sum of electronic and thermal Energies -1756.231342 Eh
Sum of electronic and thermal Enthalpies -1756.230398 Eh
Sum of electronic and thermal Free Energies -1756.297847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4736 -0.6826 -0.9376 1.2527

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1557 -145.0638 -135.7422 -0.2155 5.1791 8.2065

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