GENERAL INFO

Title: 000145782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79079
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 Cl 1 N 2 O 1
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: -1261.19521495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1293 0.7388 -0.0002 1.3495

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9971 -141.8431 -120.6552 3.8730 0.0051 0.0142

JOB |

Energies

Energy Value Units
SCF Done: -1261.19515516 Eh
Zero-point correction 0.251669 Eh
Thermal correction to Energy 0.267803 Eh
Thermal correction to Enthalpy 0.268747 Eh
Thermal correction to Gibbs Free Energy 0.208139 Eh
Sum of electronic and zero-point Energies -1260.943486 Eh
Sum of electronic and thermal Energies -1260.927353 Eh
Sum of electronic and thermal Enthalpies -1260.926408 Eh
Sum of electronic and thermal Free Energies -1260.987016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1761 -0.6612 0.0002 1.3493

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4165 -141.8676 -120.6530 -1.1654 -0.0055 0.0135

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