GENERAL INFO

Title: 000029903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 N 3 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: -1014.02921483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6408 3.8527 -0.6391 3.9576

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9179 -128.6682 -138.5749 3.1453 3.8894 -2.7276

JOB |

Energies

Energy Value Units
SCF Done: -1014.02922032 Eh
Zero-point correction 0.388265 Eh
Thermal correction to Energy 0.410351 Eh
Thermal correction to Enthalpy 0.411296 Eh
Thermal correction to Gibbs Free Energy 0.333738 Eh
Sum of electronic and zero-point Energies -1013.640955 Eh
Sum of electronic and thermal Energies -1013.618869 Eh
Sum of electronic and thermal Enthalpies -1013.617925 Eh
Sum of electronic and thermal Free Energies -1013.695482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1587 3.7807 0.1622 3.9576

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6073 -128.7796 -139.4304 4.5792 4.4549 -1.0624

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