GENERAL INFO

Title: 000218047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H24N4O
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: -1107.35118893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2214 -6.4404 0.1454 6.4458

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0652 -132.4976 -159.7044 -21.0121 3.1424 -0.3166

JOB |

Energies

Energy Value Units
SCF Done: -1107.35111813 Eh
Zero-point correction 0.411497 Eh
Thermal correction to Energy 0.434681 Eh
Thermal correction to Enthalpy 0.435625 Eh
Thermal correction to Gibbs Free Energy 0.353903 Eh
Sum of electronic and zero-point Energies -1106.939621 Eh
Sum of electronic and thermal Energies -1106.916437 Eh
Sum of electronic and thermal Enthalpies -1106.915493 Eh
Sum of electronic and thermal Free Energies -1106.997215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1574 6.3741 0.9451 6.4457

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4637 -134.0114 -159.1025 18.7525 0.2292 4.1107

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