GENERAL INFO

Title: 000150404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99971
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1016.68680871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9006 -2.9089 -1.0986 4.9883

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1734 -118.7867 -145.3443 -12.1842 -10.4733 3.8978

JOB |

Energies

Energy Value Units
SCF Done: -1016.68678952 Eh
Zero-point correction 0.366019 Eh
Thermal correction to Energy 0.387197 Eh
Thermal correction to Enthalpy 0.388141 Eh
Thermal correction to Gibbs Free Energy 0.315416 Eh
Sum of electronic and zero-point Energies -1016.320770 Eh
Sum of electronic and thermal Energies -1016.299593 Eh
Sum of electronic and thermal Enthalpies -1016.298649 Eh
Sum of electronic and thermal Free Energies -1016.371373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7917 -3.0347 -1.1389 4.9883

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9163 -119.7949 -145.6322 -12.7850 -10.3798 3.2836

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