GENERAL INFO

Title: 000060493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45540
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 32 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: -1115.97387316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0121 -0.0006 0.0121

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8271 -166.0744 -150.0978 0.5592 -19.6538 -0.3557

JOB |

Energies

Energy Value Units
SCF Done: -1115.97384244 Eh
Zero-point correction 0.496218 Eh
Thermal correction to Energy 0.525331 Eh
Thermal correction to Enthalpy 0.526276 Eh
Thermal correction to Gibbs Free Energy 0.430516 Eh
Sum of electronic and zero-point Energies -1115.477624 Eh
Sum of electronic and thermal Energies -1115.448511 Eh
Sum of electronic and thermal Enthalpies -1115.447567 Eh
Sum of electronic and thermal Free Energies -1115.543326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0004 0.0121 0.0121

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3325 -150.5863 -166.0834 -18.6945 0.1381 -0.0189

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