GENERAL INFO

Title: 000144527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 Cl 1 N 1 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: -1205.82083728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2185 1.5427 -1.4092 4.7076

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9711 -118.3350 -121.4162 -2.4215 7.1481 -2.4990

JOB |

Energies

Energy Value Units
SCF Done: -1205.82080995 Eh
Zero-point correction 0.231539 Eh
Thermal correction to Energy 0.248662 Eh
Thermal correction to Enthalpy 0.249606 Eh
Thermal correction to Gibbs Free Energy 0.184283 Eh
Sum of electronic and zero-point Energies -1205.589271 Eh
Sum of electronic and thermal Energies -1205.572148 Eh
Sum of electronic and thermal Enthalpies -1205.571204 Eh
Sum of electronic and thermal Free Energies -1205.636527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2330 -2.0597 0.0307 4.7076

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7467 -117.9690 -122.3914 -6.6235 -1.6624 -1.9707

Report data Creative Commons License
This HTML file Creative Commons License