GENERAL INFO

Title: 000027443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 N 1 O 2
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: -1017.87374812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0046 -3.3362 1.0016 3.6252

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5076 -143.7809 -141.4780 7.5917 -2.7315 -3.2569

JOB |

Energies

Energy Value Units
SCF Done: -1017.87371039 Eh
Zero-point correction 0.385855 Eh
Thermal correction to Energy 0.408711 Eh
Thermal correction to Enthalpy 0.409655 Eh
Thermal correction to Gibbs Free Energy 0.331902 Eh
Sum of electronic and zero-point Energies -1017.487856 Eh
Sum of electronic and thermal Energies -1017.465000 Eh
Sum of electronic and thermal Enthalpies -1017.464055 Eh
Sum of electronic and thermal Free Energies -1017.541808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9800 -3.4774 0.3005 3.6254

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9620 -142.3931 -142.9784 7.1311 -0.3359 -3.0917

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