GENERAL INFO

Title: 000118733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 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: -978.588092870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6071 -0.5146 -0.0350 1.6878

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2691 -122.2805 -135.2082 0.7025 7.2989 -0.8101

JOB |

Energies

Energy Value Units
SCF Done: -978.588032894 Eh
Zero-point correction 0.359975 Eh
Thermal correction to Energy 0.379917 Eh
Thermal correction to Enthalpy 0.380862 Eh
Thermal correction to Gibbs Free Energy 0.310143 Eh
Sum of electronic and zero-point Energies -978.228058 Eh
Sum of electronic and thermal Energies -978.208116 Eh
Sum of electronic and thermal Enthalpies -978.207171 Eh
Sum of electronic and thermal Free Energies -978.277890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5682 -0.6154 -0.1222 1.6891

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1258 -122.3559 -135.0114 -0.1941 7.3913 1.3873

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