GENERAL INFO

Title: 000269279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163743
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18N2O
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: -956.361159463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8276 5.6926 0.2896 6.8659

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6358 -140.0141 -131.3763 1.2829 2.8806 -3.9731

JOB |

Energies

Energy Value Units
SCF Done: -956.361118797 Eh
Zero-point correction 0.330534 Eh
Thermal correction to Energy 0.348283 Eh
Thermal correction to Enthalpy 0.349227 Eh
Thermal correction to Gibbs Free Energy 0.284123 Eh
Sum of electronic and zero-point Energies -956.030585 Eh
Sum of electronic and thermal Energies -956.012836 Eh
Sum of electronic and thermal Enthalpies -956.011892 Eh
Sum of electronic and thermal Free Energies -956.076996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3623 5.0780 1.5231 6.8655

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4336 -137.5576 -133.4575 3.9101 2.4188 -5.2635

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