GENERAL INFO

Title: 000265048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H7Cl2NO
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: -1548.73958599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1442 -3.0650 0.0002 3.7406

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6830 -105.7880 -114.9783 -9.0982 0.0004 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -1548.73958865 Eh
Zero-point correction 0.164798 Eh
Thermal correction to Energy 0.178046 Eh
Thermal correction to Enthalpy 0.178991 Eh
Thermal correction to Gibbs Free Energy 0.124063 Eh
Sum of electronic and zero-point Energies -1548.574790 Eh
Sum of electronic and thermal Energies -1548.561542 Eh
Sum of electronic and thermal Enthalpies -1548.560598 Eh
Sum of electronic and thermal Free Energies -1548.615526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0892 -3.1029 0.0002 3.7406

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4051 -106.3626 -114.9784 -9.5342 0.0004 -0.0016

Report data Creative Commons License
This HTML file Creative Commons License