GENERAL INFO

Title: 000299758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19ClN2O4
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: -1375.97708291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0381 -2.0612 2.5234 3.2585

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8196 -117.3635 -126.6384 -17.6221 9.2355 0.9562

JOB |

Energies

Energy Value Units
SCF Done: -1375.97701380 Eh
Zero-point correction 0.310221 Eh
Thermal correction to Energy 0.333074 Eh
Thermal correction to Enthalpy 0.334018 Eh
Thermal correction to Gibbs Free Energy 0.253321 Eh
Sum of electronic and zero-point Energies -1375.666792 Eh
Sum of electronic and thermal Energies -1375.643940 Eh
Sum of electronic and thermal Enthalpies -1375.642996 Eh
Sum of electronic and thermal Free Energies -1375.723692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6391 -1.4124 -2.8664 3.2587

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1899 -113.5389 -124.1170 11.1799 9.4542 4.7224

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