GENERAL INFO

Title: 000134934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 Cl 1 N 1 O 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: -898.050036251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4153 1.8931 0.0487 2.3641

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4617 -67.5626 -66.4182 11.7425 -4.1020 -8.3630

JOB |

Energies

Energy Value Units
SCF Done: -898.049981606 Eh
Zero-point correction 0.132529 Eh
Thermal correction to Energy 0.144080 Eh
Thermal correction to Enthalpy 0.145024 Eh
Thermal correction to Gibbs Free Energy 0.092504 Eh
Sum of electronic and zero-point Energies -897.917452 Eh
Sum of electronic and thermal Energies -897.905902 Eh
Sum of electronic and thermal Enthalpies -897.904958 Eh
Sum of electronic and thermal Free Energies -897.957478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5812 -1.7287 0.3163 2.3641

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8166 -78.5382 -64.7880 10.8519 8.1566 4.9251

Report data Creative Commons License
This HTML file Creative Commons License