GENERAL INFO

Title: 000063386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 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: -1720.55351864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1274 3.5851 -0.0490 3.7585

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6182 -144.0767 -127.0812 2.5142 -1.2472 0.1972

JOB |

Energies

Energy Value Units
SCF Done: -1720.55351356 Eh
Zero-point correction 0.239159 Eh
Thermal correction to Energy 0.257854 Eh
Thermal correction to Enthalpy 0.258798 Eh
Thermal correction to Gibbs Free Energy 0.190888 Eh
Sum of electronic and zero-point Energies -1720.314354 Eh
Sum of electronic and thermal Energies -1720.295660 Eh
Sum of electronic and thermal Enthalpies -1720.294715 Eh
Sum of electronic and thermal Free Energies -1720.362625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9613 3.5852 0.5912 3.7587

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0694 -142.3780 -127.5313 -0.6418 -1.3652 -2.8067

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