GENERAL INFO

Title: 000180127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 14 Cl 1 N 1 O 2
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: -1396.39960641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0600 2.0827 -1.8224 3.4500

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7914 -129.4141 -141.5765 8.3659 -7.9306 -9.5231

JOB |

Energies

Energy Value Units
SCF Done: -1396.39957232 Eh
Zero-point correction 0.278144 Eh
Thermal correction to Energy 0.296603 Eh
Thermal correction to Enthalpy 0.297548 Eh
Thermal correction to Gibbs Free Energy 0.229134 Eh
Sum of electronic and zero-point Energies -1396.121428 Eh
Sum of electronic and thermal Energies -1396.102969 Eh
Sum of electronic and thermal Enthalpies -1396.102025 Eh
Sum of electronic and thermal Free Energies -1396.170438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1031 2.7050 -0.4019 3.4499

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7975 -123.5892 -146.6177 9.3789 -2.0786 0.9966

Report data Creative Commons License
This HTML file Creative Commons License