GENERAL INFO

Title: 000292747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H7Cl2NO
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: -1586.73727905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6854 -1.0776 0.1164 2.0038

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3645 -123.5748 -119.3581 -6.7903 0.6551 0.1490

JOB |

Energies

Energy Value Units
SCF Done: -1586.73725980 Eh
Zero-point correction 0.167700 Eh
Thermal correction to Energy 0.182175 Eh
Thermal correction to Enthalpy 0.183119 Eh
Thermal correction to Gibbs Free Energy 0.124971 Eh
Sum of electronic and zero-point Energies -1586.569560 Eh
Sum of electronic and thermal Energies -1586.555085 Eh
Sum of electronic and thermal Enthalpies -1586.554141 Eh
Sum of electronic and thermal Free Energies -1586.612289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6599 1.1224 0.0040 2.0037

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5299 -122.7381 -119.3637 -7.4153 0.0260 0.0123

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