GENERAL INFO

Title: 000217916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H23NO3
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: -1092.98178096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0248 1.7293 0.1620 3.4880

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2719 -136.5851 -147.2559 5.9083 4.5726 1.8248

JOB |

Energies

Energy Value Units
SCF Done: -1092.98167916 Eh
Zero-point correction 0.395286 Eh
Thermal correction to Energy 0.416316 Eh
Thermal correction to Enthalpy 0.417260 Eh
Thermal correction to Gibbs Free Energy 0.343510 Eh
Sum of electronic and zero-point Energies -1092.586394 Eh
Sum of electronic and thermal Energies -1092.565363 Eh
Sum of electronic and thermal Enthalpies -1092.564419 Eh
Sum of electronic and thermal Free Energies -1092.638169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8292 -2.0285 -0.2295 3.4888

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4213 -137.7063 -147.2369 6.4354 -4.2273 0.0246

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