GENERAL INFO

Title: 000063353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 19 N 3 O 3
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: -1200.06450397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.8599 -2.8406 -0.3961 11.2322

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5253 -169.3518 -161.7794 25.7083 4.2036 -1.6309

JOB |

Energies

Energy Value Units
SCF Done: -1200.06450467 Eh
Zero-point correction 0.358686 Eh
Thermal correction to Energy 0.381796 Eh
Thermal correction to Enthalpy 0.382740 Eh
Thermal correction to Gibbs Free Energy 0.305348 Eh
Sum of electronic and zero-point Energies -1199.705818 Eh
Sum of electronic and thermal Energies -1199.682708 Eh
Sum of electronic and thermal Enthalpies -1199.681764 Eh
Sum of electronic and thermal Free Energies -1199.759157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8576 -2.8698 0.2057 11.2323

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3978 -169.5142 -161.5709 -26.2042 2.6746 0.8424

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