GENERAL INFO

Title: 000063706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40468
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: -1261.18221000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5860 1.4851 -1.7793 2.8083

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7213 -128.0917 -121.0046 4.4766 -2.6838 0.1613

JOB |

Energies

Energy Value Units
SCF Done: -1261.18221027 Eh
Zero-point correction 0.249427 Eh
Thermal correction to Energy 0.266626 Eh
Thermal correction to Enthalpy 0.267570 Eh
Thermal correction to Gibbs Free Energy 0.204162 Eh
Sum of electronic and zero-point Energies -1260.932783 Eh
Sum of electronic and thermal Energies -1260.915584 Eh
Sum of electronic and thermal Enthalpies -1260.914640 Eh
Sum of electronic and thermal Free Energies -1260.978049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5511 0.7616 2.2135 2.8081

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1861 -122.6445 -126.0460 0.7754 5.0708 3.5976

Report data Creative Commons License
This HTML file Creative Commons License