GENERAL INFO

Title: 000267039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165451
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20N4O4
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: -1254.29017450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3593 0.3202 -0.0784 1.3987

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1529 -180.0012 -146.4016 7.6240 -5.7019 3.9341

JOB |

Energies

Energy Value Units
SCF Done: -1254.29016071 Eh
Zero-point correction 0.363587 Eh
Thermal correction to Energy 0.388864 Eh
Thermal correction to Enthalpy 0.389808 Eh
Thermal correction to Gibbs Free Energy 0.307105 Eh
Sum of electronic and zero-point Energies -1253.926574 Eh
Sum of electronic and thermal Energies -1253.901297 Eh
Sum of electronic and thermal Enthalpies -1253.900353 Eh
Sum of electronic and thermal Free Energies -1253.983056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1894 0.7224 -0.1307 1.3977

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8646 -173.5419 -146.0884 11.9475 -6.2220 2.1789

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