GENERAL INFO

Title: 000203022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 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: -1113.55743526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8309 0.5504 2.0747 2.3017

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9534 -154.1433 -156.4289 -4.8144 16.2110 1.7887

JOB |

Energies

Energy Value Units
SCF Done: -1113.55752837 Eh
Zero-point correction 0.454322 Eh
Thermal correction to Energy 0.479371 Eh
Thermal correction to Enthalpy 0.480315 Eh
Thermal correction to Gibbs Free Energy 0.395046 Eh
Sum of electronic and zero-point Energies -1113.103207 Eh
Sum of electronic and thermal Energies -1113.078157 Eh
Sum of electronic and thermal Enthalpies -1113.077213 Eh
Sum of electronic and thermal Free Energies -1113.162482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6423 -2.1455 -0.5280 2.3010

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6695 -153.3243 -154.9000 17.9423 -3.7768 2.7889

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