GENERAL INFO

Title: 000298404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H23NO2
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: -1017.86776692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5780 2.2791 1.5018 3.7544

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2889 -143.5953 -136.9252 -4.2323 -8.8005 -7.2068

JOB |

Energies

Energy Value Units
SCF Done: -1017.86778400 Eh
Zero-point correction 0.389284 Eh
Thermal correction to Energy 0.410534 Eh
Thermal correction to Enthalpy 0.411478 Eh
Thermal correction to Gibbs Free Energy 0.335102 Eh
Sum of electronic and zero-point Energies -1017.478500 Eh
Sum of electronic and thermal Energies -1017.457250 Eh
Sum of electronic and thermal Enthalpies -1017.456306 Eh
Sum of electronic and thermal Free Energies -1017.532682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5342 2.2507 -1.6129 3.7536

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7920 -143.1972 -137.8667 3.9352 -8.8872 7.3089

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