GENERAL INFO

Title: 000105359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 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: -1327.68802890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0012 -0.0041 1.3948 1.3948

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9081 -172.2196 -145.0350 -5.7462 -0.0011 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -1327.68802193 Eh
Zero-point correction 0.282066 Eh
Thermal correction to Energy 0.305924 Eh
Thermal correction to Enthalpy 0.306868 Eh
Thermal correction to Gibbs Free Energy 0.229093 Eh
Sum of electronic and zero-point Energies -1327.405956 Eh
Sum of electronic and thermal Energies -1327.382098 Eh
Sum of electronic and thermal Enthalpies -1327.381154 Eh
Sum of electronic and thermal Free Energies -1327.458929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0013 0.0041 1.3949 1.3949

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7640 -172.3651 -144.6110 -4.4091 0.0009 0.0018

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