GENERAL INFO

Title: 000298997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H30N2O3
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: -1189.94399514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4141 2.5231 1.7248 3.3676

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2872 -172.1013 -155.4953 -11.2166 -6.0980 -3.4678

JOB |

Energies

Energy Value Units
SCF Done: -1189.94403252 Eh
Zero-point correction 0.483178 Eh
Thermal correction to Energy 0.509581 Eh
Thermal correction to Enthalpy 0.510525 Eh
Thermal correction to Gibbs Free Energy 0.422819 Eh
Sum of electronic and zero-point Energies -1189.460855 Eh
Sum of electronic and thermal Energies -1189.434452 Eh
Sum of electronic and thermal Enthalpies -1189.433508 Eh
Sum of electronic and thermal Free Energies -1189.521213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4390 -2.3712 -1.9099 3.3676

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9650 -170.9780 -156.4506 10.9793 6.2149 -4.5886

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