GENERAL INFO

Title: 000041434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27467
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: -1124.78179960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0204 -0.0831 1.8181 4.4132

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7011 -131.4021 -156.8343 -8.6507 6.1412 -5.4960

JOB |

Energies

Energy Value Units
SCF Done: -1124.78181071 Eh
Zero-point correction 0.350339 Eh
Thermal correction to Energy 0.373437 Eh
Thermal correction to Enthalpy 0.374381 Eh
Thermal correction to Gibbs Free Energy 0.293524 Eh
Sum of electronic and zero-point Energies -1124.431472 Eh
Sum of electronic and thermal Energies -1124.408374 Eh
Sum of electronic and thermal Enthalpies -1124.407430 Eh
Sum of electronic and thermal Free Energies -1124.488286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9302 -0.7691 -1.8550 4.4135

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9753 -131.1778 -156.4244 10.7835 4.2637 -4.4320

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