GENERAL INFO

Title: 000216803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H21N4O4
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1254.62213544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9445 3.7938 1.1883 4.0862

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0002 -106.0205 -142.5381 -3.3026 -18.3649 -2.9804

JOB |

Energies

Energy Value Units
SCF Done: -1254.62211677 Eh
Zero-point correction 0.376515 Eh
Thermal correction to Energy 0.401294 Eh
Thermal correction to Enthalpy 0.402238 Eh
Thermal correction to Gibbs Free Energy 0.318496 Eh
Sum of electronic and zero-point Energies -1254.245602 Eh
Sum of electronic and thermal Energies -1254.220823 Eh
Sum of electronic and thermal Enthalpies -1254.219878 Eh
Sum of electronic and thermal Free Energies -1254.303621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3188 -3.4425 -0.9408 3.8046

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7987 -108.4707 -139.7502 1.4483 19.3721 -9.4147

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