GENERAL INFO

Title: 000002597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 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: -1104.36344086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2602 -1.9224 0.1952 3.7898

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5129 -109.5308 -93.2220 -11.3905 1.0600 0.2199

JOB |

Energies

Energy Value Units
SCF Done: -1104.36341080 Eh
Zero-point correction 0.152978 Eh
Thermal correction to Energy 0.165860 Eh
Thermal correction to Enthalpy 0.166804 Eh
Thermal correction to Gibbs Free Energy 0.113089 Eh
Sum of electronic and zero-point Energies -1104.210433 Eh
Sum of electronic and thermal Energies -1104.197551 Eh
Sum of electronic and thermal Enthalpies -1104.196607 Eh
Sum of electronic and thermal Free Energies -1104.250322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9905 2.3273 0.0417 3.7896

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7336 -105.5466 -93.2523 -14.8743 -0.0453 0.0607

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