GENERAL INFO

Title: 000256314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162957
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: -978.566137905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9288 -0.7323 -2.7509 5.6918

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5210 -126.5204 -138.2119 0.1832 -4.3572 -2.4384

JOB |

Energies

Energy Value Units
SCF Done: -978.566143532 Eh
Zero-point correction 0.356690 Eh
Thermal correction to Energy 0.378796 Eh
Thermal correction to Enthalpy 0.379741 Eh
Thermal correction to Gibbs Free Energy 0.304992 Eh
Sum of electronic and zero-point Energies -978.209453 Eh
Sum of electronic and thermal Energies -978.187347 Eh
Sum of electronic and thermal Enthalpies -978.186403 Eh
Sum of electronic and thermal Free Energies -978.261152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0782 0.6020 2.4989 5.6917

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1146 -126.2548 -138.4864 -0.4517 2.4745 -1.5606

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