GENERAL INFO

Title: 000052982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 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: -1073.14676714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3334 -3.7234 0.3948 3.7591

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3626 -145.9874 -150.8755 -15.7135 -4.9690 -0.1015

JOB |

Energies

Energy Value Units
SCF Done: -1073.14680271 Eh
Zero-point correction 0.405116 Eh
Thermal correction to Energy 0.427264 Eh
Thermal correction to Enthalpy 0.428208 Eh
Thermal correction to Gibbs Free Energy 0.352598 Eh
Sum of electronic and zero-point Energies -1072.741687 Eh
Sum of electronic and thermal Energies -1072.719538 Eh
Sum of electronic and thermal Enthalpies -1072.718594 Eh
Sum of electronic and thermal Free Energies -1072.794204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2987 3.6912 -0.6459 3.7592

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4757 -145.5592 -150.7182 16.4770 4.1619 0.1024

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