GENERAL INFO

Title: 000232636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139035
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24N2O2
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: -1035.07635392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4143 -0.6810 -1.7265 3.0452

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9305 -139.9628 -133.5740 -4.3002 0.9424 -4.6930

JOB |

Energies

Energy Value Units
SCF Done: -1035.07646763 Eh
Zero-point correction 0.398369 Eh
Thermal correction to Energy 0.420665 Eh
Thermal correction to Enthalpy 0.421609 Eh
Thermal correction to Gibbs Free Energy 0.346820 Eh
Sum of electronic and zero-point Energies -1034.678098 Eh
Sum of electronic and thermal Energies -1034.655802 Eh
Sum of electronic and thermal Enthalpies -1034.654858 Eh
Sum of electronic and thermal Free Energies -1034.729647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3509 0.9373 1.6945 3.0458

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7183 -140.6630 -133.7855 3.4219 -1.1020 -4.5318

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