GENERAL INFO

Title: 000048259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30575
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: -1054.74549770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1931 -0.0259 -0.3346 1.2394

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7953 -132.6181 -145.1846 4.9584 7.2523 0.4075

JOB |

Energies

Energy Value Units
SCF Done: -1054.74543898 Eh
Zero-point correction 0.370240 Eh
Thermal correction to Energy 0.391747 Eh
Thermal correction to Enthalpy 0.392691 Eh
Thermal correction to Gibbs Free Energy 0.315522 Eh
Sum of electronic and zero-point Energies -1054.375199 Eh
Sum of electronic and thermal Energies -1054.353692 Eh
Sum of electronic and thermal Enthalpies -1054.352748 Eh
Sum of electronic and thermal Free Energies -1054.429917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0908 0.3202 -0.4980 1.2411

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4877 -130.9447 -142.2841 6.6403 -7.2506 0.7612

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