GENERAL INFO

Title: 000121384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1084.90129922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1066 0.7516 -0.5344 2.2996

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8818 -135.8999 -143.9096 10.1916 4.9132 1.0256

JOB |

Energies

Energy Value Units
SCF Done: -1084.90127690 Eh
Zero-point correction 0.335713 Eh
Thermal correction to Energy 0.356276 Eh
Thermal correction to Enthalpy 0.357221 Eh
Thermal correction to Gibbs Free Energy 0.283614 Eh
Sum of electronic and zero-point Energies -1084.565564 Eh
Sum of electronic and thermal Energies -1084.545001 Eh
Sum of electronic and thermal Enthalpies -1084.544056 Eh
Sum of electronic and thermal Free Energies -1084.617663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9918 -1.0658 0.4324 2.3000

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7361 -133.9010 -143.4633 -9.0780 -5.6541 2.6626

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