GENERAL INFO

Title: 000244984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148806
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: -978.666339993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8612 -1.8665 1.1402 2.8719

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2876 -133.8042 -132.4694 -6.6828 1.4660 5.6215

JOB |

Energies

Energy Value Units
SCF Done: -978.666341578 Eh
Zero-point correction 0.362136 Eh
Thermal correction to Energy 0.381737 Eh
Thermal correction to Enthalpy 0.382681 Eh
Thermal correction to Gibbs Free Energy 0.313328 Eh
Sum of electronic and zero-point Energies -978.304206 Eh
Sum of electronic and thermal Energies -978.284605 Eh
Sum of electronic and thermal Enthalpies -978.283661 Eh
Sum of electronic and thermal Free Energies -978.353014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7895 1.9467 1.1205 2.8718

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2863 -134.2555 -132.4045 -5.9783 -1.0898 -5.6185

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