GENERAL INFO

Title: 000269885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174084
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: -1033.73829139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5768 4.1507 2.1613 4.9382

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5498 -141.0384 -146.2765 -6.2335 -0.2264 -1.8137

JOB |

Energies

Energy Value Units
SCF Done: -1033.73832173 Eh
Zero-point correction 0.365991 Eh
Thermal correction to Energy 0.385633 Eh
Thermal correction to Enthalpy 0.386577 Eh
Thermal correction to Gibbs Free Energy 0.316118 Eh
Sum of electronic and zero-point Energies -1033.372331 Eh
Sum of electronic and thermal Energies -1033.352689 Eh
Sum of electronic and thermal Enthalpies -1033.351745 Eh
Sum of electronic and thermal Free Energies -1033.422204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7234 4.6272 0.0787 4.9383

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3939 -144.0394 -143.7303 -5.0739 2.7458 -2.9535

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