GENERAL INFO

Title: 000202028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 N 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1058.69938341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6112 -3.3896 -1.3417 8.4392

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5918 -101.7678 -132.9420 10.4109 18.7947 12.7484

JOB |

Energies

Energy Value Units
SCF Done: -1058.69943216 Eh
Zero-point correction 0.453362 Eh
Thermal correction to Energy 0.476766 Eh
Thermal correction to Enthalpy 0.477710 Eh
Thermal correction to Gibbs Free Energy 0.400075 Eh
Sum of electronic and zero-point Energies -1058.246071 Eh
Sum of electronic and thermal Energies -1058.222666 Eh
Sum of electronic and thermal Enthalpies -1058.221722 Eh
Sum of electronic and thermal Free Energies -1058.299357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0020 0.6798 0.1376 7.0363

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4049 -105.6512 -141.7664 2.0153 -1.0777 0.6585

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