GENERAL INFO

Title: 000180206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 22 N 2 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: -1713.98050631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9856 -2.3430 -0.5741 2.6059

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.3428 -196.4644 -208.4500 -5.0348 -9.5679 -2.6416

JOB |

Energies

Energy Value Units
SCF Done: -1713.98057082 Eh
Zero-point correction 0.443202 Eh
Thermal correction to Energy 0.474266 Eh
Thermal correction to Enthalpy 0.475210 Eh
Thermal correction to Gibbs Free Energy 0.378476 Eh
Sum of electronic and zero-point Energies -1713.537369 Eh
Sum of electronic and thermal Energies -1713.506305 Eh
Sum of electronic and thermal Enthalpies -1713.505361 Eh
Sum of electronic and thermal Free Energies -1713.602094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9701 -2.3734 -0.4665 2.6061

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.3685 -196.4229 -208.3690 -5.4049 -9.2198 -3.2153

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