GENERAL INFO

Title: 000215489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127358
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7ClN2O2
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: -1066.33596132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4978 -4.2391 -0.4776 4.5212

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9385 -83.4219 -84.4803 7.4042 0.4306 4.1483

JOB |

Energies

Energy Value Units
SCF Done: -1066.33594258 Eh
Zero-point correction 0.147458 Eh
Thermal correction to Energy 0.159363 Eh
Thermal correction to Enthalpy 0.160307 Eh
Thermal correction to Gibbs Free Energy 0.107783 Eh
Sum of electronic and zero-point Energies -1066.188485 Eh
Sum of electronic and thermal Energies -1066.176579 Eh
Sum of electronic and thermal Enthalpies -1066.175635 Eh
Sum of electronic and thermal Free Energies -1066.228159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4520 4.1993 0.8365 4.5213

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2331 -81.3364 -86.9317 7.8970 3.0175 -3.5969

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