GENERAL INFO

Title: 000030403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20854
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 Cl 2 N 1 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: -1663.08709409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7678 -4.1660 0.4531 4.2603

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7892 -121.9042 -122.4640 -3.6185 -3.7402 -7.0554

JOB |

Energies

Energy Value Units
SCF Done: -1663.08710223 Eh
Zero-point correction 0.195817 Eh
Thermal correction to Energy 0.211460 Eh
Thermal correction to Enthalpy 0.212404 Eh
Thermal correction to Gibbs Free Energy 0.151179 Eh
Sum of electronic and zero-point Energies -1662.891286 Eh
Sum of electronic and thermal Energies -1662.875642 Eh
Sum of electronic and thermal Enthalpies -1662.874698 Eh
Sum of electronic and thermal Free Energies -1662.935923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6200 4.1852 0.5002 4.2603

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1743 -120.7157 -122.0785 -3.7371 3.6655 6.8525

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