GENERAL INFO

Title: 000216802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126186
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: -1254.22090061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5595 5.2620 1.0673 6.4419

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8470 -126.2453 -168.5857 6.3186 14.3296 -3.7307

JOB |

Energies

Energy Value Units
SCF Done: -1254.22084583 Eh
Zero-point correction 0.363331 Eh
Thermal correction to Energy 0.388636 Eh
Thermal correction to Enthalpy 0.389581 Eh
Thermal correction to Gibbs Free Energy 0.304886 Eh
Sum of electronic and zero-point Energies -1253.857515 Eh
Sum of electronic and thermal Energies -1253.832209 Eh
Sum of electronic and thermal Enthalpies -1253.831265 Eh
Sum of electronic and thermal Free Energies -1253.915960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7049 5.2549 0.3754 6.4406

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8890 -127.6703 -167.7316 7.2565 12.1886 -9.3715

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