GENERAL INFO

Title: 000060865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 N 1 O 3
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: -1092.99893026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7623 0.8269 0.0733 1.1271

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5516 -141.2953 -140.7703 -3.8766 -1.2921 1.6291

JOB |

Energies

Energy Value Units
SCF Done: -1092.99888292 Eh
Zero-point correction 0.390213 Eh
Thermal correction to Energy 0.413978 Eh
Thermal correction to Enthalpy 0.414922 Eh
Thermal correction to Gibbs Free Energy 0.333428 Eh
Sum of electronic and zero-point Energies -1092.608670 Eh
Sum of electronic and thermal Energies -1092.584905 Eh
Sum of electronic and thermal Enthalpies -1092.583960 Eh
Sum of electronic and thermal Free Energies -1092.665454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8465 0.7401 0.0787 1.1272

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6657 -140.8841 -140.4596 -4.4397 -1.5064 1.9396

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