GENERAL INFO

Title: 000267664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20N2O2
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: -1032.73458341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0028 -5.5338 -0.0056 5.5338

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3178 -145.1972 -136.4567 0.0015 0.7042 -0.0163

JOB |

Energies

Energy Value Units
SCF Done: -1032.73458147 Eh
Zero-point correction 0.353267 Eh
Thermal correction to Energy 0.375758 Eh
Thermal correction to Enthalpy 0.376703 Eh
Thermal correction to Gibbs Free Energy 0.295519 Eh
Sum of electronic and zero-point Energies -1032.381314 Eh
Sum of electronic and thermal Energies -1032.358823 Eh
Sum of electronic and thermal Enthalpies -1032.357879 Eh
Sum of electronic and thermal Free Energies -1032.439062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0029 -5.5339 0.0044 5.5339

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2991 -144.7164 -136.4744 -0.0016 0.5266 0.0145

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