GENERAL INFO

Title: 000294993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17ClN2O3
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: -1261.60713738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1042 6.2630 2.3981 7.0288

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1261 -105.4133 -115.8249 -0.4520 8.7653 -0.0350

JOB |

Energies

Energy Value Units
SCF Done: -1261.60713185 Eh
Zero-point correction 0.277211 Eh
Thermal correction to Energy 0.297511 Eh
Thermal correction to Enthalpy 0.298455 Eh
Thermal correction to Gibbs Free Energy 0.226903 Eh
Sum of electronic and zero-point Energies -1261.329920 Eh
Sum of electronic and thermal Energies -1261.309621 Eh
Sum of electronic and thermal Enthalpies -1261.308676 Eh
Sum of electronic and thermal Free Energies -1261.380229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2268 6.3543 2.0167 7.0287

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5761 -104.1486 -116.5083 -0.1266 8.4709 -0.8844

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