GENERAL INFO

Title: 000231628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139913
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: -1033.66234811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0190 0.3750 0.3732 1.1482

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2373 -143.4128 -139.0801 -4.1819 -7.2611 -2.7120

JOB |

Energies

Energy Value Units
SCF Done: -1033.66228024 Eh
Zero-point correction 0.359475 Eh
Thermal correction to Energy 0.381248 Eh
Thermal correction to Enthalpy 0.382192 Eh
Thermal correction to Gibbs Free Energy 0.305467 Eh
Sum of electronic and zero-point Energies -1033.302806 Eh
Sum of electronic and thermal Energies -1033.281033 Eh
Sum of electronic and thermal Enthalpies -1033.280088 Eh
Sum of electronic and thermal Free Energies -1033.356813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9461 0.5726 0.3090 1.1483

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3969 -145.6050 -138.4305 -3.9431 -5.4807 -2.2629

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