GENERAL INFO

Title: 000053445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33359
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 11 Cl 1 N 2 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: -1335.13691596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1436 1.5290 -0.8915 2.7799

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3533 -135.6214 -129.3914 -7.1183 7.2209 -6.5268

JOB |

Energies

Energy Value Units
SCF Done: -1335.13688737 Eh
Zero-point correction 0.232746 Eh
Thermal correction to Energy 0.250014 Eh
Thermal correction to Enthalpy 0.250958 Eh
Thermal correction to Gibbs Free Energy 0.185240 Eh
Sum of electronic and zero-point Energies -1334.904141 Eh
Sum of electronic and thermal Energies -1334.886873 Eh
Sum of electronic and thermal Enthalpies -1334.885929 Eh
Sum of electronic and thermal Free Energies -1334.951647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0649 -1.8214 0.3820 2.7798

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2818 -130.1885 -133.4392 10.3210 -3.3584 -7.0120

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