GENERAL INFO

Title: 000149149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 7 Cl 1 N 2 O 5
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: -1519.97802495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8021 0.2929 -4.2355 8.8825

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2394 -133.8095 -136.7361 -13.5606 -15.1601 3.2301

JOB |

Energies

Energy Value Units
SCF Done: -1519.97803106 Eh
Zero-point correction 0.191608 Eh
Thermal correction to Energy 0.210401 Eh
Thermal correction to Enthalpy 0.211345 Eh
Thermal correction to Gibbs Free Energy 0.142631 Eh
Sum of electronic and zero-point Energies -1519.786423 Eh
Sum of electronic and thermal Energies -1519.767630 Eh
Sum of electronic and thermal Enthalpies -1519.766686 Eh
Sum of electronic and thermal Free Energies -1519.835400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0375 1.8619 -3.2922 8.8830

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7482 -133.7028 -139.3064 -23.2288 4.0864 0.8157

Report data Creative Commons License
This HTML file Creative Commons License