GENERAL INFO

Title: 000263152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167896
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: -1053.58814840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5081 -0.2598 -3.6312 6.6025

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1194 -125.6652 -155.9063 -8.7588 2.2872 3.2648

JOB |

Energies

Energy Value Units
SCF Done: -1053.58822216 Eh
Zero-point correction 0.350694 Eh
Thermal correction to Energy 0.371409 Eh
Thermal correction to Enthalpy 0.372353 Eh
Thermal correction to Gibbs Free Energy 0.301000 Eh
Sum of electronic and zero-point Energies -1053.237528 Eh
Sum of electronic and thermal Energies -1053.216813 Eh
Sum of electronic and thermal Enthalpies -1053.215869 Eh
Sum of electronic and thermal Free Energies -1053.287222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4446 0.4487 -3.7071 6.6021

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2701 -127.6422 -156.3415 -5.2334 1.7673 2.2147

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