GENERAL INFO

Title: 000239529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H21NO5
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: -1280.24031988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2413 -1.3652 -4.1873 4.9417

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4824 -154.8403 -149.8886 -8.1170 11.5189 1.5193

JOB |

Energies

Energy Value Units
SCF Done: -1280.24032954 Eh
Zero-point correction 0.385687 Eh
Thermal correction to Energy 0.410263 Eh
Thermal correction to Enthalpy 0.411207 Eh
Thermal correction to Gibbs Free Energy 0.328661 Eh
Sum of electronic and zero-point Energies -1279.854642 Eh
Sum of electronic and thermal Energies -1279.830066 Eh
Sum of electronic and thermal Enthalpies -1279.829122 Eh
Sum of electronic and thermal Free Energies -1279.911669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2067 -1.3495 4.2106 4.9417

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.3469 -154.4757 -150.1436 7.7679 10.6464 -0.6710

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