GENERAL INFO

Title: 000104608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87088
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 Cl 1 N 3 O 4
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: -1468.10148753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0443 -5.4728 2.5269 6.3652

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2883 -145.0809 -133.7977 -4.1073 -13.0855 1.9908

JOB |

Energies

Energy Value Units
SCF Done: -1468.10144409 Eh
Zero-point correction 0.313039 Eh
Thermal correction to Energy 0.334276 Eh
Thermal correction to Enthalpy 0.335220 Eh
Thermal correction to Gibbs Free Energy 0.260288 Eh
Sum of electronic and zero-point Energies -1467.788405 Eh
Sum of electronic and thermal Energies -1467.767168 Eh
Sum of electronic and thermal Enthalpies -1467.766224 Eh
Sum of electronic and thermal Free Energies -1467.841156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8604 -5.3919 2.8261 6.3655

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2688 -145.5049 -133.4962 -5.2031 -11.9473 3.1256

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