GENERAL INFO

Title: 000074800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 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: -1218.81194900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7001 -1.8501 -1.4302 2.4410

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0674 -110.7315 -100.8759 -2.3431 -4.4395 5.5472

JOB |

Energies

Energy Value Units
SCF Done: -1218.81195638 Eh
Zero-point correction 0.184317 Eh
Thermal correction to Energy 0.199656 Eh
Thermal correction to Enthalpy 0.200600 Eh
Thermal correction to Gibbs Free Energy 0.138889 Eh
Sum of electronic and zero-point Energies -1218.627639 Eh
Sum of electronic and thermal Energies -1218.612301 Eh
Sum of electronic and thermal Enthalpies -1218.611356 Eh
Sum of electronic and thermal Free Energies -1218.673067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8705 1.9593 1.1679 2.4414

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4980 -109.4400 -100.8110 1.5180 2.5632 7.0791

Report data Creative Commons License
This HTML file Creative Commons License