GENERAL INFO

Title: 000161218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 11 N 1 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: -1309.27721937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1984 6.7203 -0.5444 8.5136

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5339 -137.7080 -153.6626 15.2111 0.1003 4.2330

JOB |

Energies

Energy Value Units
SCF Done: -1309.27722211 Eh
Zero-point correction 0.254359 Eh
Thermal correction to Energy 0.276203 Eh
Thermal correction to Enthalpy 0.277147 Eh
Thermal correction to Gibbs Free Energy 0.203766 Eh
Sum of electronic and zero-point Energies -1309.022863 Eh
Sum of electronic and thermal Energies -1309.001020 Eh
Sum of electronic and thermal Enthalpies -1309.000075 Eh
Sum of electronic and thermal Free Energies -1309.073456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6710 7.1181 0.0014 8.5139

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8780 -139.2679 -153.3878 -13.8238 -2.6682 -2.9500

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