GENERAL INFO

Title: 000111232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 N 3 O 5
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: -1083.97931999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5245 -1.3141 3.4815 3.7580

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5973 -112.9221 -123.2488 8.5637 -19.1470 10.9312

JOB |

Energies

Energy Value Units
SCF Done: -1083.97929589 Eh
Zero-point correction 0.325676 Eh
Thermal correction to Energy 0.347828 Eh
Thermal correction to Enthalpy 0.348772 Eh
Thermal correction to Gibbs Free Energy 0.269650 Eh
Sum of electronic and zero-point Energies -1083.653620 Eh
Sum of electronic and thermal Energies -1083.631468 Eh
Sum of electronic and thermal Enthalpies -1083.630524 Eh
Sum of electronic and thermal Free Energies -1083.709646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3685 -0.3086 3.7272 3.7581

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6543 -106.8806 -130.0458 -2.9120 20.1863 -0.3746

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