GENERAL INFO

Title: 000295668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H24N2O3
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: -1148.32671202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6506 0.9765 3.9710 4.4099

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3431 -143.2495 -156.8913 -1.8415 13.5245 -11.3752

JOB |

Energies

Energy Value Units
SCF Done: -1148.32672454 Eh
Zero-point correction 0.412388 Eh
Thermal correction to Energy 0.434882 Eh
Thermal correction to Enthalpy 0.435826 Eh
Thermal correction to Gibbs Free Energy 0.359869 Eh
Sum of electronic and zero-point Energies -1147.914336 Eh
Sum of electronic and thermal Energies -1147.891842 Eh
Sum of electronic and thermal Enthalpies -1147.890898 Eh
Sum of electronic and thermal Free Energies -1147.966855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8100 0.7616 -3.9482 4.4096

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5269 -142.0625 -159.9294 3.5646 12.6828 10.1910

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