GENERAL INFO

Title: 000038729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 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: -1450.66143661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7564 0.4442 -2.5967 6.3306

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.2618 -116.4266 -141.0154 -1.7261 -20.2197 8.3732

JOB |

Energies

Energy Value Units
SCF Done: -1450.66137788 Eh
Zero-point correction 0.285370 Eh
Thermal correction to Energy 0.306044 Eh
Thermal correction to Enthalpy 0.306988 Eh
Thermal correction to Gibbs Free Energy 0.232884 Eh
Sum of electronic and zero-point Energies -1450.376008 Eh
Sum of electronic and thermal Energies -1450.355334 Eh
Sum of electronic and thermal Enthalpies -1450.354390 Eh
Sum of electronic and thermal Free Energies -1450.428494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8637 0.4395 -2.3432 6.3299

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.1396 -118.9730 -139.2059 -8.7352 21.4783 -6.4704

Report data Creative Commons License
This HTML file Creative Commons License