GENERAL INFO

Title: 000199185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118965
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 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: -1257.72186141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2558 4.7108 1.4153 5.8987

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2207 -122.0881 -111.7804 15.3816 -0.9643 -7.7159

JOB |

Energies

Energy Value Units
SCF Done: -1257.72180937 Eh
Zero-point correction 0.196640 Eh
Thermal correction to Energy 0.211988 Eh
Thermal correction to Enthalpy 0.212932 Eh
Thermal correction to Gibbs Free Energy 0.152245 Eh
Sum of electronic and zero-point Energies -1257.525169 Eh
Sum of electronic and thermal Energies -1257.509821 Eh
Sum of electronic and thermal Enthalpies -1257.508877 Eh
Sum of electronic and thermal Free Energies -1257.569564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7899 4.5098 0.3068 5.8988

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0193 -121.3466 -110.9037 17.1897 -4.9154 -4.0799

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