GENERAL INFO

Title: 000187748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 29 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: -984.253603790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7864 -2.5034 -0.5592 4.5735

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7649 -143.8914 -138.6943 -9.0745 -4.1120 4.8510

JOB |

Energies

Energy Value Units
SCF Done: -984.253673609 Eh
Zero-point correction 0.458533 Eh
Thermal correction to Energy 0.480177 Eh
Thermal correction to Enthalpy 0.481121 Eh
Thermal correction to Gibbs Free Energy 0.408818 Eh
Sum of electronic and zero-point Energies -983.795140 Eh
Sum of electronic and thermal Energies -983.773497 Eh
Sum of electronic and thermal Enthalpies -983.772553 Eh
Sum of electronic and thermal Free Energies -983.844856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7369 2.5959 -0.4666 4.5739

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.9597 -144.1478 -139.1301 -10.1898 4.0251 -4.8712

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