GENERAL INFO

Title: 000052817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 19 N 3 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: -1124.77232584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6718 -5.3826 3.8742 6.6658

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5158 -166.7908 -145.1231 3.8486 -1.8770 -1.0605

JOB |

Energies

Energy Value Units
SCF Done: -1124.77225462 Eh
Zero-point correction 0.354404 Eh
Thermal correction to Energy 0.376026 Eh
Thermal correction to Enthalpy 0.376970 Eh
Thermal correction to Gibbs Free Energy 0.300777 Eh
Sum of electronic and zero-point Energies -1124.417850 Eh
Sum of electronic and thermal Energies -1124.396229 Eh
Sum of electronic and thermal Enthalpies -1124.395285 Eh
Sum of electronic and thermal Free Energies -1124.471477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0389 -5.1793 3.6661 6.6650

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1714 -163.9178 -145.1879 7.0023 -1.0008 -2.2391

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