GENERAL INFO

Title: 000046071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 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: -1008.78725779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4227 1.4286 -1.1023 3.0208

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9704 -110.6755 -129.8409 11.3271 5.7279 -13.6938

JOB |

Energies

Energy Value Units
SCF Done: -1008.78729233 Eh
Zero-point correction 0.320270 Eh
Thermal correction to Energy 0.342006 Eh
Thermal correction to Enthalpy 0.342950 Eh
Thermal correction to Gibbs Free Energy 0.267762 Eh
Sum of electronic and zero-point Energies -1008.467022 Eh
Sum of electronic and thermal Energies -1008.445287 Eh
Sum of electronic and thermal Enthalpies -1008.444342 Eh
Sum of electronic and thermal Free Energies -1008.519530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5156 1.3670 0.9645 3.0211

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0647 -109.9655 -131.6911 -9.7007 6.4963 12.3001

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