GENERAL INFO

Title: 000209524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 N 1 O 2
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: -979.830883579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5912 -1.2548 0.4436 1.4563

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6122 -134.6084 -121.9281 9.6251 -5.5919 2.1310

JOB |

Energies

Energy Value Units
SCF Done: -979.830884131 Eh
Zero-point correction 0.382852 Eh
Thermal correction to Energy 0.403284 Eh
Thermal correction to Enthalpy 0.404228 Eh
Thermal correction to Gibbs Free Energy 0.331703 Eh
Sum of electronic and zero-point Energies -979.448032 Eh
Sum of electronic and thermal Energies -979.427600 Eh
Sum of electronic and thermal Enthalpies -979.426656 Eh
Sum of electronic and thermal Free Energies -979.499181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5063 -1.1298 0.7681 1.4570

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8321 -131.5255 -124.2013 6.7810 -8.4480 4.6480

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