GENERAL INFO

Title: 000104131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 19 N 1 O 7
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: -1505.40594926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6759 -1.4561 2.3979 7.2414

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9078 -181.4081 -189.2765 -28.7244 5.3015 -4.0164

JOB |

Energies

Energy Value Units
SCF Done: -1505.40589143 Eh
Zero-point correction 0.379232 Eh
Thermal correction to Energy 0.407750 Eh
Thermal correction to Enthalpy 0.408695 Eh
Thermal correction to Gibbs Free Energy 0.314630 Eh
Sum of electronic and zero-point Energies -1505.026659 Eh
Sum of electronic and thermal Energies -1504.998141 Eh
Sum of electronic and thermal Enthalpies -1504.997197 Eh
Sum of electronic and thermal Free Energies -1505.091262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7384 -0.0563 2.6528 7.2420

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4477 -188.3861 -185.9187 -21.3606 -15.5837 3.9803

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