GENERAL INFO

Title: 000202639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 N 2 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: -954.688327251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6240 0.4463 -1.5750 6.8233

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2716 -117.6658 -130.8026 1.8969 -16.7586 -1.3493

JOB |

Energies

Energy Value Units
SCF Done: -954.688316173 Eh
Zero-point correction 0.324401 Eh
Thermal correction to Energy 0.346117 Eh
Thermal correction to Enthalpy 0.347061 Eh
Thermal correction to Gibbs Free Energy 0.271111 Eh
Sum of electronic and zero-point Energies -954.363915 Eh
Sum of electronic and thermal Energies -954.342199 Eh
Sum of electronic and thermal Enthalpies -954.341255 Eh
Sum of electronic and thermal Free Energies -954.417205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4044 -2.3532 0.0275 6.8231

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7420 -126.2073 -117.8631 20.2370 -1.9499 0.4513

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