GENERAL INFO

Title: 000214002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22N2O3
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: -1109.09103374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9627 -2.2821 1.9315 4.2091

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7578 -137.7146 -159.0445 -6.4384 5.2795 10.2367

JOB |

Energies

Energy Value Units
SCF Done: -1109.09098744 Eh
Zero-point correction 0.379874 Eh
Thermal correction to Energy 0.403576 Eh
Thermal correction to Enthalpy 0.404520 Eh
Thermal correction to Gibbs Free Energy 0.321936 Eh
Sum of electronic and zero-point Energies -1108.711114 Eh
Sum of electronic and thermal Energies -1108.687411 Eh
Sum of electronic and thermal Enthalpies -1108.686467 Eh
Sum of electronic and thermal Free Energies -1108.769052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6335 3.0940 -1.0987 4.2089

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5068 -144.4333 -152.6187 5.6556 -2.7577 13.7283

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