GENERAL INFO

Title: 000289934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H21N3O2
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: -1202.15192407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6719 -3.9447 -2.0284 4.4862

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3672 -166.2169 -152.9781 -0.5014 -2.1331 3.8276

JOB |

Energies

Energy Value Units
SCF Done: -1202.15173229 Eh
Zero-point correction 0.390169 Eh
Thermal correction to Energy 0.412888 Eh
Thermal correction to Enthalpy 0.413832 Eh
Thermal correction to Gibbs Free Energy 0.336353 Eh
Sum of electronic and zero-point Energies -1201.761563 Eh
Sum of electronic and thermal Energies -1201.738845 Eh
Sum of electronic and thermal Enthalpies -1201.737901 Eh
Sum of electronic and thermal Free Energies -1201.815379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8727 4.2128 -1.2713 4.4862

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1118 -164.0525 -154.8929 -0.9337 2.3075 -5.8155

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