GENERAL INFO

Title: 000236222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10Cl2N2O
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: -1605.20194227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.2355 0.0002 0.2355

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5222 -116.3356 -124.7125 0.0027 0.0007 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -1605.20194227 Eh
Zero-point correction 0.202629 Eh
Thermal correction to Energy 0.218411 Eh
Thermal correction to Enthalpy 0.219356 Eh
Thermal correction to Gibbs Free Energy 0.157263 Eh
Sum of electronic and zero-point Energies -1604.999313 Eh
Sum of electronic and thermal Energies -1604.983531 Eh
Sum of electronic and thermal Enthalpies -1604.982587 Eh
Sum of electronic and thermal Free Energies -1605.044679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.2355 0.0002 0.2355

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5222 -116.4984 -124.7125 0.0000 -0.0007 -0.0011

Report data Creative Commons License
This HTML file Creative Commons License