GENERAL INFO

Title: 000004544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1431.58505136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3758 -1.7576 -0.4790 1.8601

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.9002 -156.6423 -170.2176 -3.3099 5.0282 -2.5090

JOB |

Energies

Energy Value Units
SCF Done: -1431.58505186 Eh
Zero-point correction 0.413173 Eh
Thermal correction to Energy 0.441289 Eh
Thermal correction to Enthalpy 0.442233 Eh
Thermal correction to Gibbs Free Energy 0.354445 Eh
Sum of electronic and zero-point Energies -1431.171879 Eh
Sum of electronic and thermal Energies -1431.143763 Eh
Sum of electronic and thermal Enthalpies -1431.142819 Eh
Sum of electronic and thermal Free Energies -1431.230607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3981 1.7310 0.5524 1.8601

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3418 -156.9130 -170.8361 3.9472 -4.8971 -2.0661

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