GENERAL INFO

Title: 000032232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 Cl 2 N 2 O 1
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: -1527.82216593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2245 -3.0809 2.6550 6.6209

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6815 -101.6920 -105.9243 -1.5354 -7.3378 3.5184

JOB |

Energies

Energy Value Units
SCF Done: -1527.82216935 Eh
Zero-point correction 0.166096 Eh
Thermal correction to Energy 0.180414 Eh
Thermal correction to Enthalpy 0.181359 Eh
Thermal correction to Gibbs Free Energy 0.120781 Eh
Sum of electronic and zero-point Energies -1527.656073 Eh
Sum of electronic and thermal Energies -1527.641755 Eh
Sum of electronic and thermal Enthalpies -1527.640811 Eh
Sum of electronic and thermal Free Energies -1527.701389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1568 -3.7287 1.8259 6.6204

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9514 -102.3830 -104.1455 1.7977 -8.7526 3.9997

Report data Creative Commons License
This HTML file Creative Commons License