GENERAL INFO

Title: 000294252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15ClN2O3
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: -1222.35606509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1964 2.4510 -0.0253 2.4590

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2241 -106.0932 -106.9084 7.6194 -6.0377 5.4156

JOB |

Energies

Energy Value Units
SCF Done: -1222.35606313 Eh
Zero-point correction 0.251206 Eh
Thermal correction to Energy 0.269469 Eh
Thermal correction to Enthalpy 0.270414 Eh
Thermal correction to Gibbs Free Energy 0.201841 Eh
Sum of electronic and zero-point Energies -1222.104857 Eh
Sum of electronic and thermal Energies -1222.086594 Eh
Sum of electronic and thermal Enthalpies -1222.085650 Eh
Sum of electronic and thermal Free Energies -1222.154222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0204 -2.4426 0.2812 2.4588

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1145 -106.5880 -105.2651 9.9349 5.4547 -4.5383

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