GENERAL INFO

Title: 000056002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 23 N 3 O 2
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: -1241.44790373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8862 -1.7386 1.8033 4.6235

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4106 -184.7742 -164.7002 -2.5015 18.4490 -8.4518

JOB |

Energies

Energy Value Units
SCF Done: -1241.44794509 Eh
Zero-point correction 0.418419 Eh
Thermal correction to Energy 0.443236 Eh
Thermal correction to Enthalpy 0.444180 Eh
Thermal correction to Gibbs Free Energy 0.359857 Eh
Sum of electronic and zero-point Energies -1241.029526 Eh
Sum of electronic and thermal Energies -1241.004710 Eh
Sum of electronic and thermal Enthalpies -1241.003765 Eh
Sum of electronic and thermal Free Energies -1241.088088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9364 -1.0487 2.1881 4.6241

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0615 -187.8960 -162.6786 3.7061 17.5935 -0.3675

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