GENERAL INFO

Title: 000007547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 Cl 3 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: -2064.57124180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1698 3.9093 0.0006 4.0806

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.7702 -115.1354 -136.1260 8.0123 0.0009 0.0018

JOB |

Energies

Energy Value Units
SCF Done: -2064.57120624 Eh
Zero-point correction 0.192325 Eh
Thermal correction to Energy 0.209719 Eh
Thermal correction to Enthalpy 0.210663 Eh
Thermal correction to Gibbs Free Energy 0.143903 Eh
Sum of electronic and zero-point Energies -2064.378881 Eh
Sum of electronic and thermal Energies -2064.361487 Eh
Sum of electronic and thermal Enthalpies -2064.360543 Eh
Sum of electronic and thermal Free Energies -2064.427303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0819 3.9346 0.0006 4.0806

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.4633 -114.9022 -136.1254 7.9316 0.0009 0.0013

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