GENERAL INFO

Title: 000216076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126988
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: -978.598083052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1917 3.5886 0.5045 3.6289

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6257 -112.9690 -138.5317 -11.6980 -0.0126 0.7384

JOB |

Energies

Energy Value Units
SCF Done: -978.598105410 Eh
Zero-point correction 0.360161 Eh
Thermal correction to Energy 0.380378 Eh
Thermal correction to Enthalpy 0.381322 Eh
Thermal correction to Gibbs Free Energy 0.311680 Eh
Sum of electronic and zero-point Energies -978.237944 Eh
Sum of electronic and thermal Energies -978.217727 Eh
Sum of electronic and thermal Enthalpies -978.216783 Eh
Sum of electronic and thermal Free Energies -978.286425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2845 -3.6019 -0.3354 3.6287

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4009 -116.3959 -138.5970 12.8995 -0.7998 -0.8935

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