GENERAL INFO

Title: 000237965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144028
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9ClN2O2
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: -1105.57299667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2966 -7.1943 -0.0040 7.5520

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4833 -87.4492 -98.4450 -14.7671 -0.0047 0.0019

JOB |

Energies

Energy Value Units
SCF Done: -1105.57298761 Eh
Zero-point correction 0.173259 Eh
Thermal correction to Energy 0.186781 Eh
Thermal correction to Enthalpy 0.187725 Eh
Thermal correction to Gibbs Free Energy 0.131355 Eh
Sum of electronic and zero-point Energies -1105.399729 Eh
Sum of electronic and thermal Energies -1105.386206 Eh
Sum of electronic and thermal Enthalpies -1105.385262 Eh
Sum of electronic and thermal Free Energies -1105.441632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4094 7.1573 0.0015 7.5520

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1379 -87.7086 -98.4448 17.7119 0.0007 -0.0005

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