GENERAL INFO

Title: I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305567
Program: Gaussian 16 ES64L-G16RevC.01
Author: DeSnoo, William
Formula: C20H22N2O
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE
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: -958.377129759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0496 -0.3858 -3.4677 3.6435

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5511 -124.5805 -146.6749 2.6057 6.3478 -9.8239

JOB |

Energies

Energy Value Units
SCF Done: -958.377129759 Eh
Zero-point correction 0.382043 Eh
Thermal correction to Energy 0.402363 Eh
Thermal correction to Enthalpy 0.403307 Eh
Thermal correction to Gibbs Free Energy 0.331392 Eh
Sum of electronic and zero-point Energies -957.995087 Eh
Sum of electronic and thermal Energies -957.974767 Eh
Sum of electronic and thermal Enthalpies -957.973823 Eh
Sum of electronic and thermal Free Energies -958.045738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0496 -0.3858 -3.4677 3.6435

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5513 -124.5805 -146.6749 2.6057 6.3478 -9.8239

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