GENERAL INFO

Title: 000297922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H27NO5
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: -1245.70886239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8150 -4.7709 0.4701 7.5364

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1845 -145.8625 -158.1646 -13.1882 4.5510 -4.5036

JOB |

Energies

Energy Value Units
SCF Done: -1245.70880997 Eh
Zero-point correction 0.440603 Eh
Thermal correction to Energy 0.469804 Eh
Thermal correction to Enthalpy 0.470749 Eh
Thermal correction to Gibbs Free Energy 0.377256 Eh
Sum of electronic and zero-point Energies -1245.268206 Eh
Sum of electronic and thermal Energies -1245.239006 Eh
Sum of electronic and thermal Enthalpies -1245.238061 Eh
Sum of electronic and thermal Free Energies -1245.331554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9425 2.9307 -0.0910 7.5363

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8078 -138.5018 -156.8288 -12.1899 -3.6769 8.0946

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