GENERAL INFO

Title: 000116751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 21 N 1 O 2
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: -1054.66685952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3103 -0.0780 -1.0246 1.0734

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4297 -137.2034 -147.7560 5.0542 -4.8102 10.9195

JOB |

Energies

Energy Value Units
SCF Done: -1054.66678704 Eh
Zero-point correction 0.372374 Eh
Thermal correction to Energy 0.392063 Eh
Thermal correction to Enthalpy 0.393007 Eh
Thermal correction to Gibbs Free Energy 0.323285 Eh
Sum of electronic and zero-point Energies -1054.294413 Eh
Sum of electronic and thermal Energies -1054.274724 Eh
Sum of electronic and thermal Enthalpies -1054.273780 Eh
Sum of electronic and thermal Free Energies -1054.343502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3535 -0.9869 -0.2354 1.0744

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6422 -141.2170 -143.6318 -3.5291 -5.7148 -12.1883

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