GENERAL INFO

Title: 000292072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H28N2O2
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: -1151.65848071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8878 1.2683 -0.0174 6.0229

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7723 -154.5100 -165.3842 -5.3452 0.8314 -1.7560

JOB |

Energies

Energy Value Units
SCF Done: -1151.65842421 Eh
Zero-point correction 0.457828 Eh
Thermal correction to Energy 0.483875 Eh
Thermal correction to Enthalpy 0.484820 Eh
Thermal correction to Gibbs Free Energy 0.396456 Eh
Sum of electronic and zero-point Energies -1151.200596 Eh
Sum of electronic and thermal Energies -1151.174549 Eh
Sum of electronic and thermal Enthalpies -1151.173605 Eh
Sum of electronic and thermal Free Energies -1151.261968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9133 1.1430 -0.0419 6.0230

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.1064 -154.0470 -165.6672 5.4640 -0.0419 -0.1407

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