GENERAL INFO

Title: 000023025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 29 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: -1134.64727471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8642 -0.0384 0.1809 1.8734

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7416 -151.4776 -148.4738 -2.7063 5.8538 -4.9260

JOB |

Energies

Energy Value Units
SCF Done: -1134.64715853 Eh
Zero-point correction 0.465160 Eh
Thermal correction to Energy 0.489322 Eh
Thermal correction to Enthalpy 0.490267 Eh
Thermal correction to Gibbs Free Energy 0.411973 Eh
Sum of electronic and zero-point Energies -1134.181999 Eh
Sum of electronic and thermal Energies -1134.157836 Eh
Sum of electronic and thermal Enthalpies -1134.156892 Eh
Sum of electronic and thermal Free Energies -1134.235185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8529 0.2286 0.1589 1.8737

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2947 -150.3419 -148.8686 -1.1670 4.7958 -5.8381

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