GENERAL INFO

Title: 000179107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 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: -1432.94346643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2530 2.0694 4.9123 6.8192

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.7234 -155.1729 -179.2468 -8.3898 19.2536 13.2857

JOB |

Energies

Energy Value Units
SCF Done: -1432.94343093 Eh
Zero-point correction 0.445198 Eh
Thermal correction to Energy 0.474502 Eh
Thermal correction to Enthalpy 0.475447 Eh
Thermal correction to Gibbs Free Energy 0.384784 Eh
Sum of electronic and zero-point Energies -1432.498233 Eh
Sum of electronic and thermal Energies -1432.468929 Eh
Sum of electronic and thermal Enthalpies -1432.467984 Eh
Sum of electronic and thermal Free Energies -1432.558647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2813 1.7861 4.9969 6.8183

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.6824 -157.8358 -171.1134 -8.2097 19.3855 13.2549

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