GENERAL INFO

Title: 000128135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 N 1 O 8
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: -1468.77753675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9576 -2.3929 0.0024 3.0917

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4657 -159.2414 -174.8244 -13.5946 7.6287 4.1355

JOB |

Energies

Energy Value Units
SCF Done: -1468.77755007 Eh
Zero-point correction 0.410746 Eh
Thermal correction to Energy 0.439431 Eh
Thermal correction to Enthalpy 0.440375 Eh
Thermal correction to Gibbs Free Energy 0.348834 Eh
Sum of electronic and zero-point Energies -1468.366804 Eh
Sum of electronic and thermal Energies -1468.338119 Eh
Sum of electronic and thermal Enthalpies -1468.337175 Eh
Sum of electronic and thermal Free Energies -1468.428716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0149 -2.3439 -0.0571 3.0914

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4511 -159.8493 -175.4727 12.0218 7.1348 -4.1165

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