GENERAL INFO

Title: 000274957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9ClN2O
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: -1144.64973997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9874 0.0983 0.9987 2.2264

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5738 -100.3627 -109.6290 -26.6680 -0.8754 2.9584

JOB |

Energies

Energy Value Units
SCF Done: -1144.64977112 Eh
Zero-point correction 0.191157 Eh
Thermal correction to Energy 0.204612 Eh
Thermal correction to Enthalpy 0.205556 Eh
Thermal correction to Gibbs Free Energy 0.151188 Eh
Sum of electronic and zero-point Energies -1144.458614 Eh
Sum of electronic and thermal Energies -1144.445159 Eh
Sum of electronic and thermal Enthalpies -1144.444215 Eh
Sum of electronic and thermal Free Energies -1144.498583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9306 0.4497 1.0141 2.2266

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5157 -90.7182 -109.5128 -25.5636 -0.2289 3.4458

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