GENERAL INFO

Title: 000256504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162725
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: -978.598594961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1916 -2.5613 4.3336 5.1730

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6548 -127.7837 -145.0876 7.0778 -4.7625 5.2623

JOB |

Energies

Energy Value Units
SCF Done: -978.598565819 Eh
Zero-point correction 0.356227 Eh
Thermal correction to Energy 0.378670 Eh
Thermal correction to Enthalpy 0.379614 Eh
Thermal correction to Gibbs Free Energy 0.303265 Eh
Sum of electronic and zero-point Energies -978.242339 Eh
Sum of electronic and thermal Energies -978.219896 Eh
Sum of electronic and thermal Enthalpies -978.218952 Eh
Sum of electronic and thermal Free Energies -978.295301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5588 -2.3386 -4.3434 5.1734

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1125 -130.1788 -145.6425 -4.2111 -3.5038 -6.4558

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