GENERAL INFO

Title: 000229632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141442
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: -1094.23930347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4602 0.7844 5.2020 5.2809

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5046 -131.3381 -154.8029 -1.5542 -10.6351 -2.8609

JOB |

Energies

Energy Value Units
SCF Done: -1094.23934145 Eh
Zero-point correction 0.410416 Eh
Thermal correction to Energy 0.436412 Eh
Thermal correction to Enthalpy 0.437356 Eh
Thermal correction to Gibbs Free Energy 0.352112 Eh
Sum of electronic and zero-point Energies -1093.828925 Eh
Sum of electronic and thermal Energies -1093.802930 Eh
Sum of electronic and thermal Enthalpies -1093.801985 Eh
Sum of electronic and thermal Free Energies -1093.887229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7331 -0.4144 5.2133 5.2809

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0705 -131.0260 -154.2578 0.9452 10.7914 -1.1893

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