GENERAL INFO

Title: 000214426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H26N2O3
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: -1187.52093901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9067 1.9389 -0.4076 4.3803

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.9274 -154.7426 -155.5605 11.4740 -13.8095 -0.2693

JOB |

Energies

Energy Value Units
SCF Done: -1187.52077258 Eh
Zero-point correction 0.433033 Eh
Thermal correction to Energy 0.458930 Eh
Thermal correction to Enthalpy 0.459874 Eh
Thermal correction to Gibbs Free Energy 0.374009 Eh
Sum of electronic and zero-point Energies -1187.087740 Eh
Sum of electronic and thermal Energies -1187.061842 Eh
Sum of electronic and thermal Enthalpies -1187.060898 Eh
Sum of electronic and thermal Free Energies -1187.146764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6408 -1.2087 -2.1159 4.3810

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8128 -155.2582 -159.5243 -1.3956 18.3943 0.3076

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