GENERAL INFO

Title: 000014725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 22 N 2 O 3
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: -1185.21531942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0130 -0.5105 -2.0749 2.1368

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0149 -139.6443 -168.4315 0.0100 -0.1592 11.4098

JOB |

Energies

Energy Value Units
SCF Done: -1185.21526291 Eh
Zero-point correction 0.393087 Eh
Thermal correction to Energy 0.416366 Eh
Thermal correction to Enthalpy 0.417311 Eh
Thermal correction to Gibbs Free Energy 0.337231 Eh
Sum of electronic and zero-point Energies -1184.822176 Eh
Sum of electronic and thermal Energies -1184.798897 Eh
Sum of electronic and thermal Enthalpies -1184.797952 Eh
Sum of electronic and thermal Free Energies -1184.878032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0461 0.5232 -2.0714 2.1369

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9898 -139.6010 -168.7864 0.4423 -0.4337 -11.0048

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