GENERAL INFO

Title: 000288724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183922
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H17ClN2O3
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: -1185.54997139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6363 1.6272 -1.5667 2.3468

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5129 -106.5468 -105.6119 2.4388 -4.1691 -0.5798

JOB |

Energies

Energy Value Units
SCF Done: -1185.54985028 Eh
Zero-point correction 0.270852 Eh
Thermal correction to Energy 0.287922 Eh
Thermal correction to Enthalpy 0.288866 Eh
Thermal correction to Gibbs Free Energy 0.222001 Eh
Sum of electronic and zero-point Energies -1185.278998 Eh
Sum of electronic and thermal Energies -1185.261929 Eh
Sum of electronic and thermal Enthalpies -1185.260984 Eh
Sum of electronic and thermal Free Energies -1185.327849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5440 -1.1292 -1.9838 2.3466

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3802 -106.8407 -105.3700 1.7691 5.5920 0.2427

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