GENERAL INFO

Title: 000202503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121256
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: -1133.41600051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6055 -2.3558 1.2769 2.7471

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1280 -148.4937 -147.9648 9.5656 13.8569 -2.1931

JOB |

Energies

Energy Value Units
SCF Done: -1133.41595230 Eh
Zero-point correction 0.443577 Eh
Thermal correction to Energy 0.466707 Eh
Thermal correction to Enthalpy 0.467651 Eh
Thermal correction to Gibbs Free Energy 0.391232 Eh
Sum of electronic and zero-point Energies -1132.972375 Eh
Sum of electronic and thermal Energies -1132.949246 Eh
Sum of electronic and thermal Enthalpies -1132.948301 Eh
Sum of electronic and thermal Free Energies -1133.024720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5576 1.9396 -1.1649 2.7469

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4075 -154.5802 -147.2683 -5.7715 -12.2215 -7.6026

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