GENERAL INFO

Title: 000272861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170910
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H19NO3
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: -1128.72039501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5640 1.6594 -3.1381 4.3790

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7677 -133.9866 -158.3251 3.5659 -8.5309 13.6577

JOB |

Energies

Energy Value Units
SCF Done: -1128.72044765 Eh
Zero-point correction 0.353432 Eh
Thermal correction to Energy 0.375949 Eh
Thermal correction to Enthalpy 0.376893 Eh
Thermal correction to Gibbs Free Energy 0.298089 Eh
Sum of electronic and zero-point Energies -1128.367015 Eh
Sum of electronic and thermal Energies -1128.344499 Eh
Sum of electronic and thermal Enthalpies -1128.343555 Eh
Sum of electronic and thermal Free Energies -1128.422359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6404 2.8280 -3.2825 4.3798

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8173 -135.6790 -158.6127 -1.6225 4.5809 15.2788

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