GENERAL INFO

Title: 000069057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 6 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: -1096.46386380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 4.5550 -0.0008 4.5550

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9863 -137.4087 -121.2782 0.0006 0.0006 0.0032

JOB |

Energies

Energy Value Units
SCF Done: -1096.46386380 Eh
Zero-point correction 0.178490 Eh
Thermal correction to Energy 0.195343 Eh
Thermal correction to Enthalpy 0.196287 Eh
Thermal correction to Gibbs Free Energy 0.132303 Eh
Sum of electronic and zero-point Energies -1096.285374 Eh
Sum of electronic and thermal Energies -1096.268521 Eh
Sum of electronic and thermal Enthalpies -1096.267577 Eh
Sum of electronic and thermal Free Energies -1096.331561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 4.5550 0.0008 4.5550

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9863 -137.1013 -121.2782 -0.0003 0.0006 -0.0029

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