GENERAL INFO

Title: 000281633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191828
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: -978.650409299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6977 -0.5825 6.3978 6.9677

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7237 -131.8458 -133.0121 0.7435 2.7532 -6.9646

JOB |

Energies

Energy Value Units
SCF Done: -978.650402105 Eh
Zero-point correction 0.359254 Eh
Thermal correction to Energy 0.380507 Eh
Thermal correction to Enthalpy 0.381452 Eh
Thermal correction to Gibbs Free Energy 0.307898 Eh
Sum of electronic and zero-point Energies -978.291148 Eh
Sum of electronic and thermal Energies -978.269895 Eh
Sum of electronic and thermal Enthalpies -978.268950 Eh
Sum of electronic and thermal Free Energies -978.342504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9695 -6.2227 1.0002 6.9671

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0400 -130.1278 -134.3112 -2.4125 2.0442 5.8881

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