GENERAL INFO

Title: 000080730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 22 N 2 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: -1411.60823889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5907 -1.4866 -0.5588 3.9263

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7299 -168.7233 -183.9288 -14.6020 -1.1784 6.6332

JOB |

Energies

Energy Value Units
SCF Done: -1411.60829260 Eh
Zero-point correction 0.411210 Eh
Thermal correction to Energy 0.439746 Eh
Thermal correction to Enthalpy 0.440690 Eh
Thermal correction to Gibbs Free Energy 0.347587 Eh
Sum of electronic and zero-point Energies -1411.197083 Eh
Sum of electronic and thermal Energies -1411.168547 Eh
Sum of electronic and thermal Enthalpies -1411.167603 Eh
Sum of electronic and thermal Free Energies -1411.260705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6070 1.5501 0.0265 3.9260

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8153 -166.0559 -186.3671 14.7329 -0.2380 2.1078

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