GENERAL INFO

Title: 000013501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9985
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: -1431.58463625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5042 -1.8763 -0.5752 2.0262

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2720 -153.9706 -177.4001 0.0569 1.1345 -8.6259

JOB |

Energies

Energy Value Units
SCF Done: -1431.58459910 Eh
Zero-point correction 0.413271 Eh
Thermal correction to Energy 0.441336 Eh
Thermal correction to Enthalpy 0.442280 Eh
Thermal correction to Gibbs Free Energy 0.354597 Eh
Sum of electronic and zero-point Energies -1431.171328 Eh
Sum of electronic and thermal Energies -1431.143263 Eh
Sum of electronic and thermal Enthalpies -1431.142319 Eh
Sum of electronic and thermal Free Energies -1431.230002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5081 1.8471 0.6608 2.0265

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1182 -153.4314 -178.4855 0.1235 -0.8259 -7.6602

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