GENERAL INFO

Title: 000156498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 Cl 1 N 3 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: -1237.90880841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2891 -0.4455 0.4266 2.3707

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9759 -120.5997 -120.6633 -5.8401 4.4285 1.0097

JOB |

Energies

Energy Value Units
SCF Done: -1237.90878491 Eh
Zero-point correction 0.208709 Eh
Thermal correction to Energy 0.224659 Eh
Thermal correction to Enthalpy 0.225603 Eh
Thermal correction to Gibbs Free Energy 0.162090 Eh
Sum of electronic and zero-point Energies -1237.700075 Eh
Sum of electronic and thermal Energies -1237.684126 Eh
Sum of electronic and thermal Enthalpies -1237.683182 Eh
Sum of electronic and thermal Free Energies -1237.746695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3240 0.4647 0.0556 2.3707

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6737 -120.3965 -119.6438 -9.0634 0.4025 -0.2522

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