GENERAL INFO

Title: 000294240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190169
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: -956.393634355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0855 -3.9527 -0.4073 4.4876

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7253 -119.4641 -139.3705 2.9430 0.4795 2.5922

JOB |

Energies

Energy Value Units
SCF Done: -956.393609567 Eh
Zero-point correction 0.330328 Eh
Thermal correction to Energy 0.348405 Eh
Thermal correction to Enthalpy 0.349349 Eh
Thermal correction to Gibbs Free Energy 0.284568 Eh
Sum of electronic and zero-point Energies -956.063282 Eh
Sum of electronic and thermal Energies -956.045205 Eh
Sum of electronic and thermal Enthalpies -956.044261 Eh
Sum of electronic and thermal Free Energies -956.109042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0270 -3.9823 -0.4120 4.4874

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2112 -119.6410 -139.3664 3.2733 0.6016 2.5906

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