GENERAL INFO

Title: 000193888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 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: -1490.97146916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4841 1.1831 -5.1156 5.2729

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1107 -101.1496 -105.1077 4.3889 4.3268 2.7461

JOB |

Energies

Energy Value Units
SCF Done: -1490.97147297 Eh
Zero-point correction 0.183704 Eh
Thermal correction to Energy 0.197140 Eh
Thermal correction to Enthalpy 0.198085 Eh
Thermal correction to Gibbs Free Energy 0.142651 Eh
Sum of electronic and zero-point Energies -1490.787769 Eh
Sum of electronic and thermal Energies -1490.774332 Eh
Sum of electronic and thermal Enthalpies -1490.773388 Eh
Sum of electronic and thermal Free Energies -1490.828822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5025 -1.5597 -5.0117 5.2728

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7713 -99.1606 -106.2052 6.7697 1.4947 -0.4232

Report data Creative Commons License
This HTML file Creative Commons License