GENERAL INFO

Title: 000129259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 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: -1481.18197905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2464 -0.7167 0.0825 8.2779

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6943 -195.4252 -171.3473 -2.4708 4.0374 -6.2691

JOB |

Energies

Energy Value Units
SCF Done: -1481.18193835 Eh
Zero-point correction 0.329652 Eh
Thermal correction to Energy 0.357084 Eh
Thermal correction to Enthalpy 0.358029 Eh
Thermal correction to Gibbs Free Energy 0.272349 Eh
Sum of electronic and zero-point Energies -1480.852286 Eh
Sum of electronic and thermal Energies -1480.824854 Eh
Sum of electronic and thermal Enthalpies -1480.823910 Eh
Sum of electronic and thermal Free Energies -1480.909590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2355 -0.8181 -0.1704 8.2778

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4915 -194.2638 -172.3462 3.0752 5.0218 8.2903

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