GENERAL INFO

Title: 000266390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H22N2O2
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: -1186.11789419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8777 1.7076 -1.1009 2.7665

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3383 -166.1882 -156.9568 13.5379 -0.3347 4.2203

JOB |

Energies

Energy Value Units
SCF Done: -1186.11797076 Eh
Zero-point correction 0.398360 Eh
Thermal correction to Energy 0.422797 Eh
Thermal correction to Enthalpy 0.423741 Eh
Thermal correction to Gibbs Free Energy 0.341280 Eh
Sum of electronic and zero-point Energies -1185.719611 Eh
Sum of electronic and thermal Energies -1185.695174 Eh
Sum of electronic and thermal Enthalpies -1185.694230 Eh
Sum of electronic and thermal Free Energies -1185.776691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7129 2.0150 0.8126 2.7667

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2191 -166.0226 -155.8226 -14.7537 1.5827 -1.1877

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