GENERAL INFO

Title: 000278306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24N2O3
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: -1110.23192769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0930 -0.4573 -2.1023 3.7677

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8234 -149.4493 -148.2351 -0.6917 0.9253 5.0025

JOB |

Energies

Energy Value Units
SCF Done: -1110.23188496 Eh
Zero-point correction 0.403185 Eh
Thermal correction to Energy 0.426921 Eh
Thermal correction to Enthalpy 0.427865 Eh
Thermal correction to Gibbs Free Energy 0.345765 Eh
Sum of electronic and zero-point Energies -1109.828700 Eh
Sum of electronic and thermal Energies -1109.804964 Eh
Sum of electronic and thermal Enthalpies -1109.804020 Eh
Sum of electronic and thermal Free Energies -1109.886120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9693 2.3172 0.0646 3.7670

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2955 -146.1173 -151.7481 -1.1037 -1.2286 -3.9498

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