GENERAL INFO

Title: 000045028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 Cl 2 N 1 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: -1435.69210190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1918 2.9379 1.3664 3.9119

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8605 -102.6803 -96.5321 -4.1620 -3.1829 -1.0414

JOB |

Energies

Energy Value Units
SCF Done: -1435.69210561 Eh
Zero-point correction 0.166805 Eh
Thermal correction to Energy 0.180211 Eh
Thermal correction to Enthalpy 0.181156 Eh
Thermal correction to Gibbs Free Energy 0.124596 Eh
Sum of electronic and zero-point Energies -1435.525300 Eh
Sum of electronic and thermal Energies -1435.511894 Eh
Sum of electronic and thermal Enthalpies -1435.510950 Eh
Sum of electronic and thermal Free Energies -1435.567510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2195 2.8924 -1.4178 3.9118

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9235 -103.3034 -96.6333 4.9503 -3.7920 1.3870

Report data Creative Commons License
This HTML file Creative Commons License