GENERAL INFO

Title: 000147618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 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: -1429.45739942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6477 6.9875 -0.8287 7.9258

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1992 -159.7627 -171.1215 -5.2463 -2.0354 -0.6683

JOB |

Energies

Energy Value Units
SCF Done: -1429.45740054 Eh
Zero-point correction 0.381327 Eh
Thermal correction to Energy 0.408645 Eh
Thermal correction to Enthalpy 0.409590 Eh
Thermal correction to Gibbs Free Energy 0.321146 Eh
Sum of electronic and zero-point Energies -1429.076073 Eh
Sum of electronic and thermal Energies -1429.048755 Eh
Sum of electronic and thermal Enthalpies -1429.047811 Eh
Sum of electronic and thermal Free Energies -1429.136254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8345 -6.8641 -1.0007 7.9259

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8587 -160.4564 -171.0958 -3.1292 1.8732 1.0909

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