GENERAL INFO

Title: 000076064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 Cl 1 N 2
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: -956.489394738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4328 3.3591 -0.6631 6.4218

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5962 -81.4493 -86.0734 1.1029 -0.6685 -0.7622

JOB |

Energies

Energy Value Units
SCF Done: -956.489409279 Eh
Zero-point correction 0.188866 Eh
Thermal correction to Energy 0.201037 Eh
Thermal correction to Enthalpy 0.201982 Eh
Thermal correction to Gibbs Free Energy 0.150125 Eh
Sum of electronic and zero-point Energies -956.300543 Eh
Sum of electronic and thermal Energies -956.288372 Eh
Sum of electronic and thermal Enthalpies -956.287428 Eh
Sum of electronic and thermal Free Energies -956.339284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5068 3.2421 -0.6352 6.4218

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5412 -81.7540 -86.0206 1.7764 -0.9318 -0.9199

Report data Creative Commons License
This HTML file Creative Commons License