GENERAL INFO

Title: 000202274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 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: -1021.22206629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9653 0.8016 0.9900 1.5983

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4698 -143.0986 -148.8702 2.1283 7.5404 1.3758

JOB |

Energies

Energy Value Units
SCF Done: -1021.22206783 Eh
Zero-point correction 0.444240 Eh
Thermal correction to Energy 0.465423 Eh
Thermal correction to Enthalpy 0.466368 Eh
Thermal correction to Gibbs Free Energy 0.392806 Eh
Sum of electronic and zero-point Energies -1020.777827 Eh
Sum of electronic and thermal Energies -1020.756645 Eh
Sum of electronic and thermal Enthalpies -1020.755700 Eh
Sum of electronic and thermal Free Energies -1020.829262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9006 0.8459 1.0146 1.5988

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3804 -143.3793 -149.0872 1.6638 7.6435 0.9354

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