GENERAL INFO

Title: 000075435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 Cl 1 N 2 O 1
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: -840.165502190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0128 5.0347 0.9716 5.2267

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1386 -65.4449 -61.2417 -2.1140 10.1342 2.5291

JOB |

Energies

Energy Value Units
SCF Done: -840.165473396 Eh
Zero-point correction 0.144217 Eh
Thermal correction to Energy 0.153460 Eh
Thermal correction to Enthalpy 0.154404 Eh
Thermal correction to Gibbs Free Energy 0.108001 Eh
Sum of electronic and zero-point Energies -840.021256 Eh
Sum of electronic and thermal Energies -840.012013 Eh
Sum of electronic and thermal Enthalpies -840.011069 Eh
Sum of electronic and thermal Free Energies -840.057472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8477 -4.5705 2.3902 5.2270

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4879 -66.0580 -57.1969 -7.8120 -8.4265 1.0169

Report data Creative Commons License
This HTML file Creative Commons License