GENERAL INFO

Title: 000151356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 18 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: -1370.21385784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3146 -0.0916 -0.3345 2.3404

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.3799 -160.3305 -170.1750 -23.2677 12.6613 1.2071

JOB |

Energies

Energy Value Units
SCF Done: -1370.21389461 Eh
Zero-point correction 0.348115 Eh
Thermal correction to Energy 0.375475 Eh
Thermal correction to Enthalpy 0.376420 Eh
Thermal correction to Gibbs Free Energy 0.287581 Eh
Sum of electronic and zero-point Energies -1369.865780 Eh
Sum of electronic and thermal Energies -1369.838419 Eh
Sum of electronic and thermal Enthalpies -1369.837475 Eh
Sum of electronic and thermal Free Energies -1369.926314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2613 0.2963 0.5279 2.3409

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2389 -164.0512 -167.8482 22.5819 -14.2325 0.0591

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