GENERAL INFO

Title: 000296767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H21NO2
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: -978.656337252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8280 -0.6697 0.2068 2.9135

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4358 -139.1369 -131.6444 1.9644 -1.1317 7.3367

JOB |

Energies

Energy Value Units
SCF Done: -978.656265764 Eh
Zero-point correction 0.361476 Eh
Thermal correction to Energy 0.381571 Eh
Thermal correction to Enthalpy 0.382515 Eh
Thermal correction to Gibbs Free Energy 0.310871 Eh
Sum of electronic and zero-point Energies -978.294789 Eh
Sum of electronic and thermal Energies -978.274695 Eh
Sum of electronic and thermal Enthalpies -978.273751 Eh
Sum of electronic and thermal Free Energies -978.345395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8421 0.5806 -0.2818 2.9145

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6724 -137.1444 -133.7286 -1.4103 1.1304 8.1074

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