GENERAL INFO

Title: 000021297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 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: -962.335595790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3068 1.4330 0.2465 3.6124

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9611 -124.6916 -144.7770 2.1779 2.1674 -0.5483

JOB |

Energies

Energy Value Units
SCF Done: -962.335619145 Eh
Zero-point correction 0.439038 Eh
Thermal correction to Energy 0.461903 Eh
Thermal correction to Enthalpy 0.462847 Eh
Thermal correction to Gibbs Free Energy 0.384057 Eh
Sum of electronic and zero-point Energies -961.896581 Eh
Sum of electronic and thermal Energies -961.873717 Eh
Sum of electronic and thermal Enthalpies -961.872772 Eh
Sum of electronic and thermal Free Energies -961.951562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3191 -1.4245 0.0766 3.6127

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4393 -125.2539 -144.4207 2.9526 -1.8554 2.4845

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