GENERAL INFO

Title: 000275490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H20N2O
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: -1033.66319686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8482 -1.5239 0.7158 2.5001

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0383 -128.6547 -146.5305 -6.3332 2.9223 -8.1431

JOB |

Energies

Energy Value Units
SCF Done: -1033.66319581 Eh
Zero-point correction 0.362458 Eh
Thermal correction to Energy 0.383299 Eh
Thermal correction to Enthalpy 0.384243 Eh
Thermal correction to Gibbs Free Energy 0.309823 Eh
Sum of electronic and zero-point Energies -1033.300738 Eh
Sum of electronic and thermal Energies -1033.279897 Eh
Sum of electronic and thermal Enthalpies -1033.278953 Eh
Sum of electronic and thermal Free Energies -1033.353373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3722 0.2588 -0.7456 2.5000

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1722 -130.1925 -143.4452 -3.4936 2.2516 -11.0801

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