GENERAL INFO

Title: 000170674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1112.39621889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4643 1.1312 1.1544 2.9470

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.9690 -144.0372 -141.3923 4.0549 15.6225 6.3612

JOB |

Energies

Energy Value Units
SCF Done: -1112.39622099 Eh
Zero-point correction 0.435228 Eh
Thermal correction to Energy 0.458381 Eh
Thermal correction to Enthalpy 0.459325 Eh
Thermal correction to Gibbs Free Energy 0.380048 Eh
Sum of electronic and zero-point Energies -1111.960993 Eh
Sum of electronic and thermal Energies -1111.937840 Eh
Sum of electronic and thermal Enthalpies -1111.936896 Eh
Sum of electronic and thermal Free Energies -1112.016173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4128 -1.3120 -1.0695 2.9474

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.7356 -142.2439 -142.3136 -4.7139 -13.4584 6.8545

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