GENERAL INFO

Title: 000023233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16349
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: -1431.48531366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7748 0.9338 0.2376 3.8959

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.8297 -178.8469 -167.1577 -1.8472 18.8692 10.7541

JOB |

Energies

Energy Value Units
SCF Done: -1431.48528543 Eh
Zero-point correction 0.406346 Eh
Thermal correction to Energy 0.436186 Eh
Thermal correction to Enthalpy 0.437130 Eh
Thermal correction to Gibbs Free Energy 0.345731 Eh
Sum of electronic and zero-point Energies -1431.078939 Eh
Sum of electronic and thermal Energies -1431.049099 Eh
Sum of electronic and thermal Enthalpies -1431.048155 Eh
Sum of electronic and thermal Free Energies -1431.139554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5766 -1.5418 -0.0096 3.8948

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.0008 -176.3578 -170.6746 -1.9226 -17.1305 14.6770

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