GENERAL INFO

Title: 000086133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 Cl 2 N 1 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: -1624.07004297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2558 -0.6490 -0.3186 1.4490

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8545 -111.1427 -113.8346 0.6575 -4.6579 -2.7132

JOB |

Energies

Energy Value Units
SCF Done: -1624.07002758 Eh
Zero-point correction 0.180939 Eh
Thermal correction to Energy 0.197011 Eh
Thermal correction to Enthalpy 0.197956 Eh
Thermal correction to Gibbs Free Energy 0.134427 Eh
Sum of electronic and zero-point Energies -1623.889088 Eh
Sum of electronic and thermal Energies -1623.873016 Eh
Sum of electronic and thermal Enthalpies -1623.872072 Eh
Sum of electronic and thermal Free Energies -1623.935600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2315 0.7579 0.0976 1.4494

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1685 -115.2850 -110.5478 -2.1525 4.1248 2.1051

Report data Creative Commons License
This HTML file Creative Commons License