GENERAL INFO

Title: 000233089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H25NO3
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: -1094.25393179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1889 0.3784 1.7025 2.1107

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7326 -132.8024 -156.6058 1.0696 4.2156 -0.9870

JOB |

Energies

Energy Value Units
SCF Done: -1094.25393006 Eh
Zero-point correction 0.414422 Eh
Thermal correction to Energy 0.438868 Eh
Thermal correction to Enthalpy 0.439812 Eh
Thermal correction to Gibbs Free Energy 0.355248 Eh
Sum of electronic and zero-point Energies -1093.839508 Eh
Sum of electronic and thermal Energies -1093.815062 Eh
Sum of electronic and thermal Enthalpies -1093.814118 Eh
Sum of electronic and thermal Free Energies -1093.898682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1882 -0.4440 -1.6868 2.1105

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5881 -132.9279 -156.5579 -1.4588 -4.8824 -1.6847

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