GENERAL INFO

Title: 000156486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 N 2 O 1
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: -961.173070847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0021 2.8456 1.9000 5.2654

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6968 -139.7851 -134.8441 7.5453 0.8828 -0.3868

JOB |

Energies

Energy Value Units
SCF Done: -961.172963385 Eh
Zero-point correction 0.413584 Eh
Thermal correction to Energy 0.437459 Eh
Thermal correction to Enthalpy 0.438404 Eh
Thermal correction to Gibbs Free Energy 0.357610 Eh
Sum of electronic and zero-point Energies -960.759379 Eh
Sum of electronic and thermal Energies -960.735504 Eh
Sum of electronic and thermal Enthalpies -960.734560 Eh
Sum of electronic and thermal Free Energies -960.815354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1642 -3.2015 -0.3572 5.2647

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2597 -139.1486 -135.5378 -8.4733 2.0302 2.1287

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