GENERAL INFO

Title: 000169537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 N 1 O 7
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: -1355.45918050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7992 2.7588 0.1781 4.6985

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0337 -170.3839 -163.5249 15.2176 -15.9228 -3.4985

JOB |

Energies

Energy Value Units
SCF Done: -1355.45902866 Eh
Zero-point correction 0.400251 Eh
Thermal correction to Energy 0.426793 Eh
Thermal correction to Enthalpy 0.427737 Eh
Thermal correction to Gibbs Free Energy 0.342621 Eh
Sum of electronic and zero-point Energies -1355.058778 Eh
Sum of electronic and thermal Energies -1355.032236 Eh
Sum of electronic and thermal Enthalpies -1355.031292 Eh
Sum of electronic and thermal Free Energies -1355.116408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7170 -2.7851 0.7080 4.6983

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.2189 -170.2080 -164.0374 17.5892 13.4365 4.5314

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