GENERAL INFO

Title: 000210861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126803
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H28N2O3
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: -1188.71673075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0638 -3.1108 -0.2116 4.3714

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2480 -147.2477 -159.5000 8.9537 -0.4349 -14.1906

JOB |

Energies

Energy Value Units
SCF Done: -1188.71672209 Eh
Zero-point correction 0.457793 Eh
Thermal correction to Energy 0.484355 Eh
Thermal correction to Enthalpy 0.485299 Eh
Thermal correction to Gibbs Free Energy 0.396335 Eh
Sum of electronic and zero-point Energies -1188.258929 Eh
Sum of electronic and thermal Energies -1188.232367 Eh
Sum of electronic and thermal Enthalpies -1188.231423 Eh
Sum of electronic and thermal Free Energies -1188.320387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0877 2.5613 -1.7362 4.3714

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8924 -138.2502 -168.6795 7.5417 -3.8729 1.6388

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