GENERAL INFO

Title: 000283020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7ClN2O
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: -1029.21395137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0091 -2.4742 -0.0005 6.4985

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3634 -87.0477 -87.8903 1.3622 0.0201 0.0043

JOB |

Energies

Energy Value Units
SCF Done: -1029.21388416 Eh
Zero-point correction 0.147961 Eh
Thermal correction to Energy 0.159415 Eh
Thermal correction to Enthalpy 0.160359 Eh
Thermal correction to Gibbs Free Energy 0.108624 Eh
Sum of electronic and zero-point Energies -1029.065923 Eh
Sum of electronic and thermal Energies -1029.054469 Eh
Sum of electronic and thermal Enthalpies -1029.053525 Eh
Sum of electronic and thermal Free Energies -1029.105261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8025 -2.9265 0.0005 6.4987

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5550 -87.4771 -87.8903 1.6337 0.0011 0.0002

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