GENERAL INFO

Title: 000240353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24N6O2
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: -1253.80136718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0075 0.0000 0.0075

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9699 -173.7205 -134.1942 -0.0088 -22.4288 0.0137

JOB |

Energies

Energy Value Units
SCF Done: -1253.80135526 Eh
Zero-point correction 0.415384 Eh
Thermal correction to Energy 0.443428 Eh
Thermal correction to Enthalpy 0.444372 Eh
Thermal correction to Gibbs Free Energy 0.352734 Eh
Sum of electronic and zero-point Energies -1253.385971 Eh
Sum of electronic and thermal Energies -1253.357928 Eh
Sum of electronic and thermal Enthalpies -1253.356984 Eh
Sum of electronic and thermal Free Energies -1253.448622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0075 0.0075

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0572 -138.1090 -173.7269 17.7375 0.0014 -0.0012

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