GENERAL INFO

Title: 000249453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7ClN2O2
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: -1104.39179103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3308 1.8834 0.0949 7.5695

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3231 -88.9340 -95.3946 -9.0511 -0.0655 2.3244

JOB |

Energies

Energy Value Units
SCF Done: -1104.39177196 Eh
Zero-point correction 0.153467 Eh
Thermal correction to Energy 0.165880 Eh
Thermal correction to Enthalpy 0.166824 Eh
Thermal correction to Gibbs Free Energy 0.113224 Eh
Sum of electronic and zero-point Energies -1104.238305 Eh
Sum of electronic and thermal Energies -1104.225892 Eh
Sum of electronic and thermal Enthalpies -1104.224948 Eh
Sum of electronic and thermal Free Energies -1104.278548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3092 1.9660 0.0764 7.5694

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0573 -88.8763 -95.6965 8.3917 0.6141 -1.9223

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