GENERAL INFO

Title: 000102697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 13 Cl 1 N 2 O 3
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: -1449.50723247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8020 0.9745 0.6980 3.0477

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2458 -114.7326 -152.4161 -2.4715 -13.0799 5.3662

JOB |

Energies

Energy Value Units
SCF Done: -1449.50720847 Eh
Zero-point correction 0.262972 Eh
Thermal correction to Energy 0.283065 Eh
Thermal correction to Enthalpy 0.284009 Eh
Thermal correction to Gibbs Free Energy 0.212120 Eh
Sum of electronic and zero-point Energies -1449.244236 Eh
Sum of electronic and thermal Energies -1449.224143 Eh
Sum of electronic and thermal Enthalpies -1449.223199 Eh
Sum of electronic and thermal Free Energies -1449.295088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8631 -0.4304 -0.9490 3.0468

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8684 -116.9880 -149.3393 4.1563 15.4316 5.9447

Report data Creative Commons License
This HTML file Creative Commons License