GENERAL INFO

Title: 000283314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7Cl2N
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: -1245.21982249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3798 3.4674 0.0023 3.7319

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1969 -65.2221 -76.4062 2.4629 0.0032 -0.0046

JOB |

Energies

Energy Value Units
SCF Done: -1245.21982264 Eh
Zero-point correction 0.123429 Eh
Thermal correction to Energy 0.133580 Eh
Thermal correction to Enthalpy 0.134524 Eh
Thermal correction to Gibbs Free Energy 0.087610 Eh
Sum of electronic and zero-point Energies -1245.096393 Eh
Sum of electronic and thermal Energies -1245.086242 Eh
Sum of electronic and thermal Enthalpies -1245.085298 Eh
Sum of electronic and thermal Free Energies -1245.132213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3784 3.4680 0.0009 3.7319

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2303 -63.3003 -76.4062 2.8033 0.0032 -0.0090

Report data Creative Commons License
This HTML file Creative Commons License