GENERAL INFO

Title: 000110828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88828
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 21 N 1 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: -1469.54896456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6547 1.8911 -5.6778 8.2334

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7689 -182.8834 -200.4245 -18.0918 8.3663 -15.9883

JOB |

Energies

Energy Value Units
SCF Done: -1469.54896930 Eh
Zero-point correction 0.404804 Eh
Thermal correction to Energy 0.432411 Eh
Thermal correction to Enthalpy 0.433355 Eh
Thermal correction to Gibbs Free Energy 0.346113 Eh
Sum of electronic and zero-point Energies -1469.144165 Eh
Sum of electronic and thermal Energies -1469.116559 Eh
Sum of electronic and thermal Enthalpies -1469.115614 Eh
Sum of electronic and thermal Free Energies -1469.202856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5108 1.7586 -5.8590 8.2334

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7248 -185.2201 -198.7952 -16.6665 9.1721 -16.6032

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