GENERAL INFO

Title: 000029549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -970.755407437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9489 -1.5077 -1.3425 3.5737

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6662 -126.0484 -108.0564 6.2503 -6.9777 7.5763

JOB |

Energies

Energy Value Units
SCF Done: -970.755383038 Eh
Zero-point correction 0.315900 Eh
Thermal correction to Energy 0.337148 Eh
Thermal correction to Enthalpy 0.338092 Eh
Thermal correction to Gibbs Free Energy 0.260198 Eh
Sum of electronic and zero-point Energies -970.439484 Eh
Sum of electronic and thermal Energies -970.418235 Eh
Sum of electronic and thermal Enthalpies -970.417291 Eh
Sum of electronic and thermal Free Energies -970.495185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4270 -2.0511 1.6359 3.5740

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7469 -129.4383 -106.1658 -1.5962 -4.5070 -6.7862

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