GENERAL INFO

Title: 000213818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128293
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: -1261.13506515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2186 -1.4642 2.5460 2.9452

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7855 -111.0211 -126.1742 4.5330 2.7796 -0.2920

JOB |

Energies

Energy Value Units
SCF Done: -1261.13503070 Eh
Zero-point correction 0.250844 Eh
Thermal correction to Energy 0.267274 Eh
Thermal correction to Enthalpy 0.268218 Eh
Thermal correction to Gibbs Free Energy 0.205516 Eh
Sum of electronic and zero-point Energies -1260.884187 Eh
Sum of electronic and thermal Energies -1260.867756 Eh
Sum of electronic and thermal Enthalpies -1260.866812 Eh
Sum of electronic and thermal Free Energies -1260.929514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6109 -1.9890 2.0851 2.9457

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1977 -111.5324 -124.0521 4.4837 3.5089 3.0401

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