GENERAL INFO

Title: 000259344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H20N2O
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: -995.706481381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3022 -0.7785 -0.4728 4.3976

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.6583 -120.2475 -145.2932 7.7061 7.7072 1.9867

JOB |

Energies

Energy Value Units
SCF Done: -995.706488530 Eh
Zero-point correction 0.356800 Eh
Thermal correction to Energy 0.377152 Eh
Thermal correction to Enthalpy 0.378096 Eh
Thermal correction to Gibbs Free Energy 0.305997 Eh
Sum of electronic and zero-point Energies -995.349689 Eh
Sum of electronic and thermal Energies -995.329337 Eh
Sum of electronic and thermal Enthalpies -995.328393 Eh
Sum of electronic and thermal Free Energies -995.400492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2856 0.8221 0.5454 4.3977

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.2453 -120.1215 -145.1215 -7.4030 -6.7544 1.5775

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