GENERAL INFO

Title: 000259181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160424
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: -995.631214638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2606 2.5280 0.6885 2.6330

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2254 -124.6391 -143.2205 1.8886 -8.3047 1.5666

JOB |

Energies

Energy Value Units
SCF Done: -995.631260604 Eh
Zero-point correction 0.356444 Eh
Thermal correction to Energy 0.376745 Eh
Thermal correction to Enthalpy 0.377689 Eh
Thermal correction to Gibbs Free Energy 0.306361 Eh
Sum of electronic and zero-point Energies -995.274816 Eh
Sum of electronic and thermal Energies -995.254515 Eh
Sum of electronic and thermal Enthalpies -995.253571 Eh
Sum of electronic and thermal Free Energies -995.324900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0209 -2.5050 -0.8107 2.6330

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2439 -124.5459 -143.6356 -4.0292 6.9154 1.7571

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