GENERAL INFO

Title: 000113253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 21 N 1 O 5
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: -1356.31473456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0739 1.8088 -1.3120 8.3774

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5012 -171.1364 -160.4888 18.2694 -0.9312 -10.3872

JOB |

Energies

Energy Value Units
SCF Done: -1356.31471099 Eh
Zero-point correction 0.395556 Eh
Thermal correction to Energy 0.421929 Eh
Thermal correction to Enthalpy 0.422873 Eh
Thermal correction to Gibbs Free Energy 0.335267 Eh
Sum of electronic and zero-point Energies -1355.919155 Eh
Sum of electronic and thermal Energies -1355.892782 Eh
Sum of electronic and thermal Enthalpies -1355.891838 Eh
Sum of electronic and thermal Free Energies -1355.979444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9499 -2.5823 0.5626 8.3777

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4803 -156.0344 -173.0461 14.7770 -12.3337 6.2590

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