GENERAL INFO

Title: 000100174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 N 1 O 6
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: -1279.18160634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2114 -5.1382 2.6272 10.0364

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4802 -179.5527 -147.2576 8.9244 -3.0643 3.7884

JOB |

Energies

Energy Value Units
SCF Done: -1279.18152628 Eh
Zero-point correction 0.374162 Eh
Thermal correction to Energy 0.400633 Eh
Thermal correction to Enthalpy 0.401577 Eh
Thermal correction to Gibbs Free Energy 0.316282 Eh
Sum of electronic and zero-point Energies -1278.807364 Eh
Sum of electronic and thermal Energies -1278.780893 Eh
Sum of electronic and thermal Enthalpies -1278.779949 Eh
Sum of electronic and thermal Free Energies -1278.865244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2902 -4.8458 2.9186 10.0363

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0313 -178.0275 -147.2320 11.2036 -1.4941 2.2066

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