GENERAL INFO

Title: 000128376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 N 2 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: -994.603480982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5098 -2.6754 -5.0905 5.7733

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0497 -135.1385 -125.1888 8.1841 11.6336 4.4107

JOB |

Energies

Energy Value Units
SCF Done: -994.603506755 Eh
Zero-point correction 0.347047 Eh
Thermal correction to Energy 0.367196 Eh
Thermal correction to Enthalpy 0.368141 Eh
Thermal correction to Gibbs Free Energy 0.297560 Eh
Sum of electronic and zero-point Energies -994.256460 Eh
Sum of electronic and thermal Energies -994.236310 Eh
Sum of electronic and thermal Enthalpies -994.235366 Eh
Sum of electronic and thermal Free Energies -994.305947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9600 2.1629 5.2663 5.7736

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5876 -136.7148 -121.6248 -5.7102 -11.0292 3.2521

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