GENERAL INFO

Title: 000219252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H28N2O3
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: -1226.73757803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5961 0.0417 2.2402 4.2370

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2857 -175.7554 -169.5123 -2.0974 1.2989 1.4552

JOB |

Energies

Energy Value Units
SCF Done: -1226.73750465 Eh
Zero-point correction 0.466718 Eh
Thermal correction to Energy 0.491918 Eh
Thermal correction to Enthalpy 0.492862 Eh
Thermal correction to Gibbs Free Energy 0.408912 Eh
Sum of electronic and zero-point Energies -1226.270787 Eh
Sum of electronic and thermal Energies -1226.245587 Eh
Sum of electronic and thermal Enthalpies -1226.244643 Eh
Sum of electronic and thermal Free Energies -1226.328592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1701 -1.4839 -2.3873 4.2369

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.7911 -170.6432 -157.4424 -2.8370 -7.9665 -1.6607

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