GENERAL INFO

Title: 000170995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 20 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: -1637.73637580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.0000 0.0363 0.0363

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3542 -215.2826 -213.0985 -60.3253 -0.0019 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -1637.73637283 Eh
Zero-point correction 0.413616 Eh
Thermal correction to Energy 0.444460 Eh
Thermal correction to Enthalpy 0.445404 Eh
Thermal correction to Gibbs Free Energy 0.347683 Eh
Sum of electronic and zero-point Energies -1637.322757 Eh
Sum of electronic and thermal Energies -1637.291913 Eh
Sum of electronic and thermal Enthalpies -1637.290969 Eh
Sum of electronic and thermal Free Energies -1637.388690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.0000 0.0363 0.0363

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7972 -214.8399 -213.0878 -60.6379 -0.0019 0.0012

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