GENERAL INFO

Title: 000097367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63728
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 20 N 2 O 6
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: -1447.41739717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1432 -1.9163 -0.8200 4.6380

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.1859 -174.1014 -180.4326 -23.4739 17.9977 12.0758

JOB |

Energies

Energy Value Units
SCF Done: -1447.41735079 Eh
Zero-point correction 0.386402 Eh
Thermal correction to Energy 0.414066 Eh
Thermal correction to Enthalpy 0.415010 Eh
Thermal correction to Gibbs Free Energy 0.320987 Eh
Sum of electronic and zero-point Energies -1447.030948 Eh
Sum of electronic and thermal Energies -1447.003285 Eh
Sum of electronic and thermal Enthalpies -1447.002340 Eh
Sum of electronic and thermal Free Energies -1447.096364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8661 1.8880 -1.7306 4.6375

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.7205 -181.6336 -173.0239 -29.4797 -6.8024 -8.8572

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