GENERAL INFO

Title: 000283506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H23N3O2
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: -1203.35025015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2113 2.9707 -4.8106 7.0499

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1818 -169.0902 -169.7760 4.7196 9.6387 9.8637

JOB |

Energies

Energy Value Units
SCF Done: -1203.35021056 Eh
Zero-point correction 0.407514 Eh
Thermal correction to Energy 0.433530 Eh
Thermal correction to Enthalpy 0.434475 Eh
Thermal correction to Gibbs Free Energy 0.349888 Eh
Sum of electronic and zero-point Energies -1202.942696 Eh
Sum of electronic and thermal Energies -1202.916680 Eh
Sum of electronic and thermal Enthalpies -1202.915736 Eh
Sum of electronic and thermal Free Energies -1203.000322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9473 3.9039 4.3451 7.0499

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8713 -172.7502 -166.9447 -3.9050 9.4399 -9.8628

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