GENERAL INFO

Title: 000252393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H13ClN2O3
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: -1068.97599526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4050 3.1083 -1.8784 3.6543

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8689 -88.6488 -83.8504 14.3253 -5.7934 2.3274

JOB |

Energies

Energy Value Units
SCF Done: -1068.97594817 Eh
Zero-point correction 0.205947 Eh
Thermal correction to Energy 0.221440 Eh
Thermal correction to Enthalpy 0.222384 Eh
Thermal correction to Gibbs Free Energy 0.158601 Eh
Sum of electronic and zero-point Energies -1068.770001 Eh
Sum of electronic and thermal Energies -1068.754508 Eh
Sum of electronic and thermal Enthalpies -1068.753564 Eh
Sum of electronic and thermal Free Energies -1068.817347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5639 3.3391 -1.3729 3.6541

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3673 -93.3964 -82.5893 16.2832 -3.9013 0.6282

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