GENERAL INFO

Title: 000117566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89451
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 22 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: -1639.01466523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2526 2.3845 -2.0369 3.1462

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5904 -216.8869 -208.1679 7.7680 -0.9484 -8.3594

JOB |

Energies

Energy Value Units
SCF Done: -1639.01457507 Eh
Zero-point correction 0.437721 Eh
Thermal correction to Energy 0.467542 Eh
Thermal correction to Enthalpy 0.468486 Eh
Thermal correction to Gibbs Free Energy 0.375626 Eh
Sum of electronic and zero-point Energies -1638.576854 Eh
Sum of electronic and thermal Energies -1638.547033 Eh
Sum of electronic and thermal Enthalpies -1638.546089 Eh
Sum of electronic and thermal Free Energies -1638.638949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2312 -2.5513 1.8264 3.1462

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6026 -215.4840 -209.8023 -7.9050 -0.5999 -8.7712

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