GENERAL INFO

Title: 000299219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188351
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H24N4O6
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: -1482.92875256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0593 2.8349 1.4659 9.6050

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.7283 -176.4380 -174.9153 -8.1934 8.3158 -7.7909

JOB |

Energies

Energy Value Units
SCF Done: -1482.92871663 Eh
Zero-point correction 0.428165 Eh
Thermal correction to Energy 0.457202 Eh
Thermal correction to Enthalpy 0.458146 Eh
Thermal correction to Gibbs Free Energy 0.364436 Eh
Sum of electronic and zero-point Energies -1482.500552 Eh
Sum of electronic and thermal Energies -1482.471515 Eh
Sum of electronic and thermal Enthalpies -1482.470571 Eh
Sum of electronic and thermal Free Energies -1482.564281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9895 3.1392 1.2623 9.6052

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.9728 -176.5914 -175.1628 -9.3955 9.8072 -7.1124

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