GENERAL INFO

Title: 000091503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 N 2 O 2
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: -1036.26622255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4270 3.8113 -0.7919 5.1863

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0220 -139.9124 -144.7303 17.1790 -6.2518 -1.9883

JOB |

Energies

Energy Value Units
SCF Done: -1036.26623257 Eh
Zero-point correction 0.422762 Eh
Thermal correction to Energy 0.444721 Eh
Thermal correction to Enthalpy 0.445665 Eh
Thermal correction to Gibbs Free Energy 0.371493 Eh
Sum of electronic and zero-point Energies -1035.843471 Eh
Sum of electronic and thermal Energies -1035.821512 Eh
Sum of electronic and thermal Enthalpies -1035.820567 Eh
Sum of electronic and thermal Free Energies -1035.894739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9345 3.3485 0.4577 5.1867

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8321 -134.4155 -145.5716 -19.2921 -2.6426 0.5783

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