GENERAL INFO

Title: 000067210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41427
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: -1096.43347480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0012 -7.6909 -0.0007 7.6909

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1642 -148.6050 -131.4635 0.0013 0.0006 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -1096.43347480 Eh
Zero-point correction 0.177215 Eh
Thermal correction to Energy 0.194521 Eh
Thermal correction to Enthalpy 0.195465 Eh
Thermal correction to Gibbs Free Energy 0.129464 Eh
Sum of electronic and zero-point Energies -1096.256259 Eh
Sum of electronic and thermal Energies -1096.238954 Eh
Sum of electronic and thermal Enthalpies -1096.238010 Eh
Sum of electronic and thermal Free Energies -1096.304010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0021 7.6909 -0.0007 7.6909

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1642 -147.4291 -131.4635 0.0076 -0.0006 -0.0026

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