GENERAL INFO

Title: 000130471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76667
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 N 4 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: -1215.08853444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0120 0.7368 0.0119 0.7370

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5452 -155.9402 -144.8068 0.4915 -25.8605 -0.3386

JOB |

Energies

Energy Value Units
SCF Done: -1215.08842940 Eh
Zero-point correction 0.339899 Eh
Thermal correction to Energy 0.362396 Eh
Thermal correction to Enthalpy 0.363340 Eh
Thermal correction to Gibbs Free Energy 0.286956 Eh
Sum of electronic and zero-point Energies -1214.748530 Eh
Sum of electronic and thermal Energies -1214.726034 Eh
Sum of electronic and thermal Enthalpies -1214.725089 Eh
Sum of electronic and thermal Free Energies -1214.801474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0167 -0.7376 0.0015 0.7378

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5414 -155.6596 -138.8082 0.0365 26.5823 0.0264

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