GENERAL INFO

Title: 000286042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H28N4O
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: -1185.86591281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9563 2.4206 1.2896 6.5574

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4746 -166.8147 -165.2675 9.4869 -11.1817 1.9859

JOB |

Energies

Energy Value Units
SCF Done: -1185.86576640 Eh
Zero-point correction 0.469423 Eh
Thermal correction to Energy 0.493254 Eh
Thermal correction to Enthalpy 0.494198 Eh
Thermal correction to Gibbs Free Energy 0.414644 Eh
Sum of electronic and zero-point Energies -1185.396344 Eh
Sum of electronic and thermal Energies -1185.372513 Eh
Sum of electronic and thermal Enthalpies -1185.371568 Eh
Sum of electronic and thermal Free Energies -1185.451122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8956 -1.8131 2.2249 6.5571

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0933 -164.7053 -169.6727 5.8028 11.8871 -1.7877

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