GENERAL INFO

Title: 000219248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H5ClN2O
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: -913.857870580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3718 1.8251 0.3718 3.0157

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0008 -56.5213 -72.7527 12.0757 -1.3323 1.5827

JOB |

Energies

Energy Value Units
SCF Done: -913.857892160 Eh
Zero-point correction 0.110386 Eh
Thermal correction to Energy 0.119066 Eh
Thermal correction to Enthalpy 0.120010 Eh
Thermal correction to Gibbs Free Energy 0.076313 Eh
Sum of electronic and zero-point Energies -913.747506 Eh
Sum of electronic and thermal Energies -913.738826 Eh
Sum of electronic and thermal Enthalpies -913.737882 Eh
Sum of electronic and thermal Free Energies -913.781579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7173 -1.2578 0.3612 3.0160

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8055 -52.8415 -72.7870 6.6270 1.5470 -0.8129

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