GENERAL INFO

Title: 000013494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 N 6 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: -1364.86831068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8111 -5.0328 2.0449 7.2565

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.6297 -135.0723 -160.5489 -11.9993 24.7617 -4.4232

JOB |

Energies

Energy Value Units
SCF Done: -1364.86828931 Eh
Zero-point correction 0.398906 Eh
Thermal correction to Energy 0.427041 Eh
Thermal correction to Enthalpy 0.427986 Eh
Thermal correction to Gibbs Free Energy 0.334506 Eh
Sum of electronic and zero-point Energies -1364.469384 Eh
Sum of electronic and thermal Energies -1364.441248 Eh
Sum of electronic and thermal Enthalpies -1364.440304 Eh
Sum of electronic and thermal Free Energies -1364.533783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9545 4.8281 -2.1895 7.2562

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.9467 -136.1565 -160.4420 9.2983 -25.0529 -5.4616

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