GENERAL INFO

Title: 000275409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14N2O6
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: -1177.40450518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6627 -3.3209 1.0818 3.5550

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8112 -132.7043 -149.6300 -19.9893 -15.9245 -1.7736

JOB |

Energies

Energy Value Units
SCF Done: -1177.40449045 Eh
Zero-point correction 0.279396 Eh
Thermal correction to Energy 0.300502 Eh
Thermal correction to Enthalpy 0.301447 Eh
Thermal correction to Gibbs Free Energy 0.225185 Eh
Sum of electronic and zero-point Energies -1177.125095 Eh
Sum of electronic and thermal Energies -1177.103988 Eh
Sum of electronic and thermal Enthalpies -1177.103044 Eh
Sum of electronic and thermal Free Energies -1177.179306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0291 -2.0376 -2.7252 3.5549

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3770 -146.1428 -143.3151 19.6046 -1.9736 7.8820

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