GENERAL INFO

Title: 000072571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 24 N 2 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: -1640.18052870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 0.7632 0.0005 0.7632

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.4131 -192.3171 -207.2196 0.0016 -13.7672 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -1640.18052835 Eh
Zero-point correction 0.459672 Eh
Thermal correction to Energy 0.492178 Eh
Thermal correction to Enthalpy 0.493122 Eh
Thermal correction to Gibbs Free Energy 0.392020 Eh
Sum of electronic and zero-point Energies -1639.720856 Eh
Sum of electronic and thermal Energies -1639.688350 Eh
Sum of electronic and thermal Enthalpies -1639.687406 Eh
Sum of electronic and thermal Free Energies -1639.788509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -0.7632 -0.0006 0.7632

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.4901 -192.0993 -207.1428 -0.0029 13.8500 0.0001

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