GENERAL INFO

Title: 000278384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H24N2O3
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: -1186.32520984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7522 2.7371 -4.2755 7.6720

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0794 -167.9766 -157.8287 2.6100 0.9750 -0.8017

JOB |

Energies

Energy Value Units
SCF Done: -1186.32526785 Eh
Zero-point correction 0.419196 Eh
Thermal correction to Energy 0.440535 Eh
Thermal correction to Enthalpy 0.441480 Eh
Thermal correction to Gibbs Free Energy 0.372104 Eh
Sum of electronic and zero-point Energies -1185.906072 Eh
Sum of electronic and thermal Energies -1185.884732 Eh
Sum of electronic and thermal Enthalpies -1185.883788 Eh
Sum of electronic and thermal Free Energies -1185.953163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6051 -3.2654 -4.0959 7.6717

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1002 -168.5737 -158.0477 1.7223 -0.1397 0.8245

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