GENERAL INFO

Title: 000269138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163928
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: -1109.09371604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4759 0.9151 3.5353 4.4120

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.1110 -135.9325 -142.1196 5.2181 31.8517 5.5351

JOB |

Energies

Energy Value Units
SCF Done: -1109.09368261 Eh
Zero-point correction 0.377611 Eh
Thermal correction to Energy 0.402838 Eh
Thermal correction to Enthalpy 0.403782 Eh
Thermal correction to Gibbs Free Energy 0.317390 Eh
Sum of electronic and zero-point Energies -1108.716071 Eh
Sum of electronic and thermal Energies -1108.690845 Eh
Sum of electronic and thermal Enthalpies -1108.689901 Eh
Sum of electronic and thermal Free Energies -1108.776293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4350 2.7692 2.4224 4.4120

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.5893 -132.8000 -144.8691 22.7920 22.5108 -0.8445

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