GENERAL INFO

Title: 000243867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H28N4O2
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: -1261.01591613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2362 -2.0281 -0.1447 2.0470

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9481 -167.9915 -180.9576 4.2026 -37.4420 1.3931

JOB |

Energies

Energy Value Units
SCF Done: -1261.01592500 Eh
Zero-point correction 0.466577 Eh
Thermal correction to Energy 0.495559 Eh
Thermal correction to Enthalpy 0.496503 Eh
Thermal correction to Gibbs Free Energy 0.402965 Eh
Sum of electronic and zero-point Energies -1260.549348 Eh
Sum of electronic and thermal Energies -1260.520366 Eh
Sum of electronic and thermal Enthalpies -1260.519422 Eh
Sum of electronic and thermal Free Energies -1260.612960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2510 -2.0248 -0.1654 2.0470

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7041 -167.8882 -176.2845 4.9371 -40.8573 0.7931

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