GENERAL INFO

Title: 000124947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90516
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 4 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: -1245.57718106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0001 -0.0072 0.0072

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.7272 -161.4755 -129.4712 -4.4776 0.0047 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1245.57717661 Eh
Zero-point correction 0.164118 Eh
Thermal correction to Energy 0.181810 Eh
Thermal correction to Enthalpy 0.182754 Eh
Thermal correction to Gibbs Free Energy 0.117863 Eh
Sum of electronic and zero-point Energies -1245.413059 Eh
Sum of electronic and thermal Energies -1245.395367 Eh
Sum of electronic and thermal Enthalpies -1245.394422 Eh
Sum of electronic and thermal Free Energies -1245.459313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0001 0.0072 0.0072

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.6761 -161.5268 -129.4712 4.5971 -0.0047 0.0000

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