GENERAL INFO

Title: 000230514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140743
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H22N2O
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: -1110.98021208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8633 2.7362 1.1018 6.5635

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9819 -143.9683 -150.5141 -1.9700 -4.5948 -9.9694

JOB |

Energies

Energy Value Units
SCF Done: -1110.98014436 Eh
Zero-point correction 0.394851 Eh
Thermal correction to Energy 0.417391 Eh
Thermal correction to Enthalpy 0.418336 Eh
Thermal correction to Gibbs Free Energy 0.342254 Eh
Sum of electronic and zero-point Energies -1110.585294 Eh
Sum of electronic and thermal Energies -1110.562753 Eh
Sum of electronic and thermal Enthalpies -1110.561809 Eh
Sum of electronic and thermal Free Energies -1110.637890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4054 0.6275 1.2878 6.5637

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1002 -140.9263 -151.7928 -1.2704 9.0209 5.8128

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