GENERAL INFO

Title: 000296314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186382
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: -1110.26125222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7746 -1.9160 -0.4744 2.1204

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4462 -156.7920 -151.5555 5.8345 -4.2413 3.8918

JOB |

Energies

Energy Value Units
SCF Done: -1110.26126758 Eh
Zero-point correction 0.402237 Eh
Thermal correction to Energy 0.426458 Eh
Thermal correction to Enthalpy 0.427403 Eh
Thermal correction to Gibbs Free Energy 0.345931 Eh
Sum of electronic and zero-point Energies -1109.859030 Eh
Sum of electronic and thermal Energies -1109.834809 Eh
Sum of electronic and thermal Enthalpies -1109.833865 Eh
Sum of electronic and thermal Free Energies -1109.915336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6754 -1.1929 1.6168 2.1197

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0586 -159.3240 -149.7530 -5.1906 0.2841 2.1481

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