GENERAL INFO

Title: 000191315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 20 N 2 O 8
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: -1673.97806501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3104 1.4322 0.7549 1.6485

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.2405 -190.9998 -198.3445 -14.5990 -5.9754 -6.6545

JOB |

Energies

Energy Value Units
SCF Done: -1673.97806551 Eh
Zero-point correction 0.404782 Eh
Thermal correction to Energy 0.436750 Eh
Thermal correction to Enthalpy 0.437694 Eh
Thermal correction to Gibbs Free Energy 0.337476 Eh
Sum of electronic and zero-point Energies -1673.573283 Eh
Sum of electronic and thermal Energies -1673.541315 Eh
Sum of electronic and thermal Enthalpies -1673.540371 Eh
Sum of electronic and thermal Free Energies -1673.640589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2246 -0.7401 1.4549 1.6477

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.5521 -187.7597 -203.1489 -8.7020 13.0023 -0.5138

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