GENERAL INFO

Title: 000288835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22N2O
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: -958.740468191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0612 2.7561 0.2364 2.7669

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7058 -135.2024 -133.4801 8.0146 -5.6886 11.4886

JOB |

Energies

Energy Value Units
SCF Done: -958.740413381 Eh
Zero-point correction 0.374029 Eh
Thermal correction to Energy 0.393239 Eh
Thermal correction to Enthalpy 0.394183 Eh
Thermal correction to Gibbs Free Energy 0.324673 Eh
Sum of electronic and zero-point Energies -958.366385 Eh
Sum of electronic and thermal Energies -958.347174 Eh
Sum of electronic and thermal Enthalpies -958.346230 Eh
Sum of electronic and thermal Free Energies -958.415741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1074 -1.5978 -2.2564 2.7669

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5363 -144.5877 -123.3153 -9.6555 -2.9330 -2.7287

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