GENERAL INFO

Title: 000160393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 25 N 1 O 9
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: -1621.14477615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3792 3.9754 8.2486 10.1499

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.1991 -202.5990 -178.7398 15.3696 -4.1439 -6.6893

JOB |

Energies

Energy Value Units
SCF Done: -1621.14476325 Eh
Zero-point correction 0.447130 Eh
Thermal correction to Energy 0.478232 Eh
Thermal correction to Enthalpy 0.479176 Eh
Thermal correction to Gibbs Free Energy 0.386627 Eh
Sum of electronic and zero-point Energies -1620.697633 Eh
Sum of electronic and thermal Energies -1620.666532 Eh
Sum of electronic and thermal Enthalpies -1620.665587 Eh
Sum of electronic and thermal Free Energies -1620.758136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5814 -4.7831 7.6912 10.1500

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0135 -203.6282 -178.0475 15.0060 5.8724 4.6593

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