GENERAL INFO

Title: 000228943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141965
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: -1148.28024385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9999 -1.1846 -2.2689 3.9434

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3254 -134.1994 -168.6420 -5.5015 6.4121 -9.4839

JOB |

Energies

Energy Value Units
SCF Done: -1148.28025595 Eh
Zero-point correction 0.407846 Eh
Thermal correction to Energy 0.432558 Eh
Thermal correction to Enthalpy 0.433502 Eh
Thermal correction to Gibbs Free Energy 0.350020 Eh
Sum of electronic and zero-point Energies -1147.872410 Eh
Sum of electronic and thermal Energies -1147.847698 Eh
Sum of electronic and thermal Enthalpies -1147.846754 Eh
Sum of electronic and thermal Free Energies -1147.930236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8937 -0.8550 2.5395 3.9438

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0313 -132.4388 -169.5565 5.6547 6.2722 6.9793

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