GENERAL INFO

Title: 000233831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H11ClN2O2
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: -954.597566362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1021 2.4555 0.0626 2.4584

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3247 -83.0954 -72.0875 -0.6731 0.6356 -1.2126

JOB |

Energies

Energy Value Units
SCF Done: -954.597580396 Eh
Zero-point correction 0.173826 Eh
Thermal correction to Energy 0.185598 Eh
Thermal correction to Enthalpy 0.186542 Eh
Thermal correction to Gibbs Free Energy 0.134811 Eh
Sum of electronic and zero-point Energies -954.423754 Eh
Sum of electronic and thermal Energies -954.411982 Eh
Sum of electronic and thermal Enthalpies -954.411038 Eh
Sum of electronic and thermal Free Energies -954.462769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1528 -2.4331 0.3167 2.4584

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2716 -83.0582 -72.2822 -0.7281 0.3682 1.4718

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