GENERAL INFO

Title: 000072167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 13 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1353.62385715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2147 3.0812 -2.5202 9.1283

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9927 -88.9042 -114.3620 0.5723 -16.0852 -16.1200

JOB |

Energies

Energy Value Units
SCF Done: -1353.62379741 Eh
Zero-point correction 0.262732 Eh
Thermal correction to Energy 0.280423 Eh
Thermal correction to Enthalpy 0.281367 Eh
Thermal correction to Gibbs Free Energy 0.216254 Eh
Sum of electronic and zero-point Energies -1353.361065 Eh
Sum of electronic and thermal Energies -1353.343375 Eh
Sum of electronic and thermal Enthalpies -1353.342431 Eh
Sum of electronic and thermal Free Energies -1353.407544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5384 -3.0718 -2.9163 10.4366

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5672 -85.8968 -113.4686 2.6537 18.5384 12.5061

Report data Creative Commons License
This HTML file Creative Commons License