GENERAL INFO

Title: 000016456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10624
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 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: -782.725407970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5660 -0.7677 2.0734 2.2822

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8046 -45.3673 -48.4727 13.8118 1.0751 0.4759

JOB |

Energies

Energy Value Units
SCF Done: -782.725397743 Eh
Zero-point correction 0.096656 Eh
Thermal correction to Energy 0.104632 Eh
Thermal correction to Enthalpy 0.105576 Eh
Thermal correction to Gibbs Free Energy 0.062232 Eh
Sum of electronic and zero-point Energies -782.628742 Eh
Sum of electronic and thermal Energies -782.620766 Eh
Sum of electronic and thermal Enthalpies -782.619822 Eh
Sum of electronic and thermal Free Energies -782.663165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6597 -0.6574 2.0835 2.2822

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8394 -43.8535 -48.3191 13.7918 -0.8609 1.2904

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