GENERAL INFO

Title: 000059356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37756
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 N 1 O 3
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: -1133.45301059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1533 0.4747 -1.2786 3.4356

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9784 -144.0770 -153.5409 2.7303 -3.7185 -4.3346

JOB |

Energies

Energy Value Units
SCF Done: -1133.45301083 Eh
Zero-point correction 0.441298 Eh
Thermal correction to Energy 0.466509 Eh
Thermal correction to Enthalpy 0.467453 Eh
Thermal correction to Gibbs Free Energy 0.381230 Eh
Sum of electronic and zero-point Energies -1133.011713 Eh
Sum of electronic and thermal Energies -1132.986502 Eh
Sum of electronic and thermal Enthalpies -1132.985558 Eh
Sum of electronic and thermal Free Energies -1133.071781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1471 -0.4432 1.3045 3.4355

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4581 -143.9363 -153.7651 -2.7507 3.4406 -3.9758

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