GENERAL INFO

Title: 000063826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1238.06230259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8946 -0.7664 -1.1130 1.6206

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6509 -157.4965 -157.3396 -0.0540 -6.3331 8.4665

JOB |

Energies

Energy Value Units
SCF Done: -1238.06229078 Eh
Zero-point correction 0.362545 Eh
Thermal correction to Energy 0.386469 Eh
Thermal correction to Enthalpy 0.387413 Eh
Thermal correction to Gibbs Free Energy 0.308064 Eh
Sum of electronic and zero-point Energies -1237.699746 Eh
Sum of electronic and thermal Energies -1237.675822 Eh
Sum of electronic and thermal Enthalpies -1237.674877 Eh
Sum of electronic and thermal Free Energies -1237.754227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9757 -0.9610 -0.8661 1.6204

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5545 -155.1127 -157.4238 1.0313 -8.6946 7.8396

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