GENERAL INFO

Title: 000239284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H7ClN2O2
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: -837.971949313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8432 1.3756 0.3244 1.6457

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1332 -54.7577 -53.5893 -6.7284 -0.6585 2.3239

JOB |

Energies

Energy Value Units
SCF Done: -837.971944512 Eh
Zero-point correction 0.113167 Eh
Thermal correction to Energy 0.122500 Eh
Thermal correction to Enthalpy 0.123445 Eh
Thermal correction to Gibbs Free Energy 0.077309 Eh
Sum of electronic and zero-point Energies -837.858778 Eh
Sum of electronic and thermal Energies -837.849444 Eh
Sum of electronic and thermal Enthalpies -837.848500 Eh
Sum of electronic and thermal Free Energies -837.894635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8512 1.3333 0.4543 1.6458

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4791 -54.5230 -52.9521 -5.8364 -0.9932 2.5620

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