GENERAL INFO

Title: 000182151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 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: -1166.62024822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0905 4.5140 2.5998 5.2099

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9870 -114.5110 -108.4336 -0.7062 0.0334 -15.3797

JOB |

Energies

Energy Value Units
SCF Done: -1166.62014139 Eh
Zero-point correction 0.206549 Eh
Thermal correction to Energy 0.220660 Eh
Thermal correction to Enthalpy 0.221604 Eh
Thermal correction to Gibbs Free Energy 0.164820 Eh
Sum of electronic and zero-point Energies -1166.413592 Eh
Sum of electronic and thermal Energies -1166.399481 Eh
Sum of electronic and thermal Enthalpies -1166.398537 Eh
Sum of electronic and thermal Free Energies -1166.455322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5348 -4.8628 1.7920 5.2100

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1094 -117.3768 -103.1278 1.7368 -1.6559 12.5882

Report data Creative Commons License
This HTML file Creative Commons License