GENERAL INFO

Title: 000065834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 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: -904.661908844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4913 2.3055 -2.3641 3.3385

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2034 -135.2071 -125.1839 -0.6418 2.9052 0.0851

JOB |

Energies

Energy Value Units
SCF Done: -904.661918402 Eh
Zero-point correction 0.378120 Eh
Thermal correction to Energy 0.398344 Eh
Thermal correction to Enthalpy 0.399288 Eh
Thermal correction to Gibbs Free Energy 0.327766 Eh
Sum of electronic and zero-point Energies -904.283799 Eh
Sum of electronic and thermal Energies -904.263574 Eh
Sum of electronic and thermal Enthalpies -904.262630 Eh
Sum of electronic and thermal Free Energies -904.334153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4650 2.2764 2.3967 3.3380

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0437 -135.6005 -125.3220 1.5771 2.8558 -0.4417

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