GENERAL INFO

Title: 000260356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11ClN2O
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: -1031.59846868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6123 3.7360 -4.0216 6.0791

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8849 -91.6756 -91.7514 -8.3954 -1.1281 1.2555

JOB |

Energies

Energy Value Units
SCF Done: -1031.59850136 Eh
Zero-point correction 0.191585 Eh
Thermal correction to Energy 0.205408 Eh
Thermal correction to Enthalpy 0.206352 Eh
Thermal correction to Gibbs Free Energy 0.148640 Eh
Sum of electronic and zero-point Energies -1031.406916 Eh
Sum of electronic and thermal Energies -1031.393094 Eh
Sum of electronic and thermal Enthalpies -1031.392149 Eh
Sum of electronic and thermal Free Energies -1031.449861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5147 -4.6718 2.9673 6.0790

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7781 -90.8653 -90.7557 3.3301 7.6752 2.3130

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