GENERAL INFO

Title: 000297051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189273
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: -1094.20647545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2067 -0.3488 -1.2536 3.4607

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9850 -139.1721 -146.8420 0.3503 -5.5861 -5.7742

JOB |

Energies

Energy Value Units
SCF Done: -1094.20642400 Eh
Zero-point correction 0.414025 Eh
Thermal correction to Energy 0.437461 Eh
Thermal correction to Enthalpy 0.438405 Eh
Thermal correction to Gibbs Free Energy 0.357123 Eh
Sum of electronic and zero-point Energies -1093.792399 Eh
Sum of electronic and thermal Energies -1093.768963 Eh
Sum of electronic and thermal Enthalpies -1093.768019 Eh
Sum of electronic and thermal Free Energies -1093.849301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2015 0.4559 1.2318 3.4605

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3219 -138.8706 -147.3670 -0.6761 5.3719 -5.2802

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