GENERAL INFO

Title: 000100825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 N 3 O 8
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: -1309.30191297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6159 -6.9450 -0.1656 7.1324

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.5647 -147.7758 -154.4201 -9.4524 -6.8391 1.6550

JOB |

Energies

Energy Value Units
SCF Done: -1309.30186650 Eh
Zero-point correction 0.333427 Eh
Thermal correction to Energy 0.358192 Eh
Thermal correction to Enthalpy 0.359136 Eh
Thermal correction to Gibbs Free Energy 0.272566 Eh
Sum of electronic and zero-point Energies -1308.968440 Eh
Sum of electronic and thermal Energies -1308.943674 Eh
Sum of electronic and thermal Enthalpies -1308.942730 Eh
Sum of electronic and thermal Free Energies -1309.029301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9328 6.7826 1.0655 7.1327

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.9758 -149.7396 -153.8127 13.0112 5.2421 1.4833

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