GENERAL INFO

Title: 000296529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22N4O5
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: -1368.68362596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9480 -0.5856 -0.3901 2.0711

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1560 -143.0284 -171.4595 4.7918 -10.4409 4.0644

JOB |

Energies

Energy Value Units
SCF Done: -1368.68359583 Eh
Zero-point correction 0.395144 Eh
Thermal correction to Energy 0.424356 Eh
Thermal correction to Enthalpy 0.425300 Eh
Thermal correction to Gibbs Free Energy 0.332479 Eh
Sum of electronic and zero-point Energies -1368.288452 Eh
Sum of electronic and thermal Energies -1368.259240 Eh
Sum of electronic and thermal Enthalpies -1368.258296 Eh
Sum of electronic and thermal Free Energies -1368.351116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9549 -0.5433 0.4169 2.0713

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7101 -143.5962 -170.9001 -5.4956 -10.0120 -5.6391

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