GENERAL INFO

Title: 000214120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128137
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: -978.618189378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5257 1.3611 0.3912 1.5106

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9812 -131.4230 -135.6051 2.1762 5.8246 -3.2477

JOB |

Energies

Energy Value Units
SCF Done: -978.618187193 Eh
Zero-point correction 0.359351 Eh
Thermal correction to Energy 0.380316 Eh
Thermal correction to Enthalpy 0.381260 Eh
Thermal correction to Gibbs Free Energy 0.307247 Eh
Sum of electronic and zero-point Energies -978.258836 Eh
Sum of electronic and thermal Energies -978.237871 Eh
Sum of electronic and thermal Enthalpies -978.236927 Eh
Sum of electronic and thermal Free Energies -978.310940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5982 1.1682 -0.7480 1.5106

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8654 -130.1871 -136.8044 -1.3463 6.1998 1.2673

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