GENERAL INFO

Title: 000233090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135672
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H19NO2
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: -1053.58865892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0819 0.6325 3.5369 3.7523

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3979 -133.0474 -150.4893 1.0049 -2.9782 3.2262

JOB |

Energies

Energy Value Units
SCF Done: -1053.58863063 Eh
Zero-point correction 0.348995 Eh
Thermal correction to Energy 0.370669 Eh
Thermal correction to Enthalpy 0.371613 Eh
Thermal correction to Gibbs Free Energy 0.294841 Eh
Sum of electronic and zero-point Energies -1053.239636 Eh
Sum of electronic and thermal Energies -1053.217962 Eh
Sum of electronic and thermal Enthalpies -1053.217018 Eh
Sum of electronic and thermal Free Energies -1053.293790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0575 -1.3692 -3.3301 3.7526

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4017 -132.5467 -151.2609 -0.1798 2.9387 -0.5449

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