GENERAL INFO

Title: 000091057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 N 1 O 1
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: -983.138526204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5737 -1.7905 -1.2758 2.2722

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1437 -137.7384 -142.5020 1.5517 9.3896 5.1992

JOB |

Energies

Energy Value Units
SCF Done: -983.138540773 Eh
Zero-point correction 0.432252 Eh
Thermal correction to Energy 0.455834 Eh
Thermal correction to Enthalpy 0.456778 Eh
Thermal correction to Gibbs Free Energy 0.376042 Eh
Sum of electronic and zero-point Energies -982.706289 Eh
Sum of electronic and thermal Energies -982.682707 Eh
Sum of electronic and thermal Enthalpies -982.681763 Eh
Sum of electronic and thermal Free Energies -982.762499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5151 -1.8340 -1.2381 2.2720

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3146 -137.5798 -143.7407 2.1484 8.5291 4.8213

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