GENERAL INFO

Title: 000149316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84173
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: -978.630313081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4144 2.2473 0.5263 4.9814

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1018 -114.8838 -138.9250 -16.0318 -6.5014 3.7819

JOB |

Energies

Energy Value Units
SCF Done: -978.630278926 Eh
Zero-point correction 0.360074 Eh
Thermal correction to Energy 0.380573 Eh
Thermal correction to Enthalpy 0.381518 Eh
Thermal correction to Gibbs Free Energy 0.310144 Eh
Sum of electronic and zero-point Energies -978.270205 Eh
Sum of electronic and thermal Energies -978.249705 Eh
Sum of electronic and thermal Enthalpies -978.248761 Eh
Sum of electronic and thermal Free Energies -978.320135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3198 -2.4114 -0.5834 4.9816

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9103 -116.2526 -139.1198 17.0265 6.7182 3.2523

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