GENERAL INFO

Title: 000171282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108054
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: -904.669948940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6787 -0.3548 -2.0188 2.6495

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8917 -119.7135 -131.6932 -1.1611 -3.7382 -2.0346

JOB |

Energies

Energy Value Units
SCF Done: -904.669950920 Eh
Zero-point correction 0.379186 Eh
Thermal correction to Energy 0.398895 Eh
Thermal correction to Enthalpy 0.399839 Eh
Thermal correction to Gibbs Free Energy 0.331346 Eh
Sum of electronic and zero-point Energies -904.290765 Eh
Sum of electronic and thermal Energies -904.271056 Eh
Sum of electronic and thermal Enthalpies -904.270112 Eh
Sum of electronic and thermal Free Energies -904.338605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7096 -0.2004 2.0142 2.6495

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4717 -119.5331 -131.9210 0.6690 -4.2360 1.5945

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