GENERAL INFO

Title: 000153127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98381
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1430.69604553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6491 3.3568 1.3366 3.9716

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.3123 -156.4454 -174.1351 -13.0364 5.8550 -8.8072

JOB |

Energies

Energy Value Units
SCF Done: -1430.69603226 Eh
Zero-point correction 0.402442 Eh
Thermal correction to Energy 0.431734 Eh
Thermal correction to Enthalpy 0.432678 Eh
Thermal correction to Gibbs Free Energy 0.337386 Eh
Sum of electronic and zero-point Energies -1430.293590 Eh
Sum of electronic and thermal Energies -1430.264299 Eh
Sum of electronic and thermal Enthalpies -1430.263354 Eh
Sum of electronic and thermal Free Energies -1430.358646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6279 -3.1816 -1.7321 3.9715

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.0739 -175.5228 -156.0089 -4.5126 -14.6444 7.1005

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