GENERAL INFO

Title: 000181536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 Cl 1 N 3 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: -1316.43501997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0270 4.6932 -1.8844 7.1308

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2335 -123.2171 -132.4834 8.9269 -12.4975 -0.4094

JOB |

Energies

Energy Value Units
SCF Done: -1316.43508065 Eh
Zero-point correction 0.267149 Eh
Thermal correction to Energy 0.285575 Eh
Thermal correction to Enthalpy 0.286519 Eh
Thermal correction to Gibbs Free Energy 0.219531 Eh
Sum of electronic and zero-point Energies -1316.167932 Eh
Sum of electronic and thermal Energies -1316.149506 Eh
Sum of electronic and thermal Enthalpies -1316.148562 Eh
Sum of electronic and thermal Free Energies -1316.215550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7107 -5.0962 -1.6378 7.1305

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4148 -122.4521 -132.5901 9.3975 12.7552 0.8035

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