GENERAL INFO

Title: 000063717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 Cl 1 N 3 O 3
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: -1465.47134691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9213 2.2843 -0.7582 6.3917

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1515 -140.4156 -135.5699 7.8565 -1.4920 -2.3553

JOB |

Energies

Energy Value Units
SCF Done: -1465.47132067 Eh
Zero-point correction 0.250023 Eh
Thermal correction to Energy 0.270083 Eh
Thermal correction to Enthalpy 0.271027 Eh
Thermal correction to Gibbs Free Energy 0.199965 Eh
Sum of electronic and zero-point Energies -1465.221298 Eh
Sum of electronic and thermal Energies -1465.201238 Eh
Sum of electronic and thermal Enthalpies -1465.200293 Eh
Sum of electronic and thermal Free Energies -1465.271356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9460 -0.6101 2.2650 6.3920

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9111 -138.7736 -137.2328 -3.6933 6.3803 3.9039

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