GENERAL INFO

Title: 000261579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169079
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H7ClN2O
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: -876.950360810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5942 3.2373 -0.0166 4.1485

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9752 -65.9851 -65.4894 -9.1658 0.0327 0.0172

JOB |

Energies

Energy Value Units
SCF Done: -876.950355533 Eh
Zero-point correction 0.123248 Eh
Thermal correction to Energy 0.132914 Eh
Thermal correction to Enthalpy 0.133858 Eh
Thermal correction to Gibbs Free Energy 0.087383 Eh
Sum of electronic and zero-point Energies -876.827108 Eh
Sum of electronic and thermal Energies -876.817442 Eh
Sum of electronic and thermal Enthalpies -876.816498 Eh
Sum of electronic and thermal Free Energies -876.862973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6597 3.1837 -0.0001 4.1485

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6831 -65.2669 -65.4892 -8.0989 -0.0005 0.0001

Report data Creative Commons License
This HTML file Creative Commons License