GENERAL INFO

Title: 000292219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H28N2O2
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: -1037.42939254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4714 1.3153 0.9142 3.8231

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9779 -139.7040 -141.6522 -8.3822 -1.0176 -6.5945

JOB |

Energies

Energy Value Units
SCF Done: -1037.42942773 Eh
Zero-point correction 0.442896 Eh
Thermal correction to Energy 0.467119 Eh
Thermal correction to Enthalpy 0.468063 Eh
Thermal correction to Gibbs Free Energy 0.389932 Eh
Sum of electronic and zero-point Energies -1036.986532 Eh
Sum of electronic and thermal Energies -1036.962309 Eh
Sum of electronic and thermal Enthalpies -1036.961365 Eh
Sum of electronic and thermal Free Energies -1037.039495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1097 1.8975 -1.1584 3.8226

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8049 -134.5270 -143.1176 6.5887 -3.6118 5.0936

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