GENERAL INFO

Title: 000240063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152768
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: -1254.33573248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2615 8.0501 0.2308 8.0577

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8972 -154.8826 -151.6366 0.2368 9.9276 0.1107

JOB |

Energies

Energy Value Units
SCF Done: -1254.33572865 Eh
Zero-point correction 0.366053 Eh
Thermal correction to Energy 0.391842 Eh
Thermal correction to Enthalpy 0.392787 Eh
Thermal correction to Gibbs Free Energy 0.304059 Eh
Sum of electronic and zero-point Energies -1253.969675 Eh
Sum of electronic and thermal Energies -1253.943886 Eh
Sum of electronic and thermal Enthalpies -1253.942942 Eh
Sum of electronic and thermal Free Energies -1254.031669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2632 8.0459 -0.3497 8.0578

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6721 -156.1970 -150.8619 -0.0755 12.1344 -0.0213

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