GENERAL INFO

Title: 000247951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150894
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H24N6O
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: -1216.79106068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 8.3073 0.0011 8.3073

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4568 -150.4560 -171.0530 0.0043 19.8613 0.0057

JOB |

Energies

Energy Value Units
SCF Done: -1216.79106036 Eh
Zero-point correction 0.424318 Eh
Thermal correction to Energy 0.449465 Eh
Thermal correction to Enthalpy 0.450409 Eh
Thermal correction to Gibbs Free Energy 0.366893 Eh
Sum of electronic and zero-point Energies -1216.366743 Eh
Sum of electronic and thermal Energies -1216.341596 Eh
Sum of electronic and thermal Enthalpies -1216.340651 Eh
Sum of electronic and thermal Free Energies -1216.424168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 8.3073 0.0008 8.3073

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4739 -150.1397 -171.0359 -0.0016 19.8946 0.0003

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