GENERAL INFO

Title: 000269252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164040
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13ClN2O
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: -1261.12532520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7373 -1.7174 0.8857 3.3506

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0235 -109.7659 -122.7958 -2.5558 -2.4071 3.4282

JOB |

Energies

Energy Value Units
SCF Done: -1261.12546621 Eh
Zero-point correction 0.249998 Eh
Thermal correction to Energy 0.267076 Eh
Thermal correction to Enthalpy 0.268020 Eh
Thermal correction to Gibbs Free Energy 0.203130 Eh
Sum of electronic and zero-point Energies -1260.875468 Eh
Sum of electronic and thermal Energies -1260.858390 Eh
Sum of electronic and thermal Enthalpies -1260.857446 Eh
Sum of electronic and thermal Free Energies -1260.922336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8976 1.6524 -0.3170 3.3506

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5418 -110.3453 -122.3367 1.4115 3.5590 4.5455

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