GENERAL INFO

Title: 000234819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H19NO
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: -940.372733614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4810 3.0395 1.7942 3.8277

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9833 -126.6194 -135.1297 -7.5868 -10.0235 0.9690

JOB |

Energies

Energy Value Units
SCF Done: -940.372671054 Eh
Zero-point correction 0.339760 Eh
Thermal correction to Energy 0.359473 Eh
Thermal correction to Enthalpy 0.360417 Eh
Thermal correction to Gibbs Free Energy 0.287981 Eh
Sum of electronic and zero-point Energies -940.032911 Eh
Sum of electronic and thermal Energies -940.013198 Eh
Sum of electronic and thermal Enthalpies -940.012254 Eh
Sum of electronic and thermal Free Energies -940.084690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5434 2.8876 1.9828 3.8277

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2768 -126.8251 -135.5283 -6.8912 -9.9160 1.4044

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