GENERAL INFO

Title: 000127714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66468
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 8 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: -1135.70064484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3817 -2.0147 0.0767 5.7470

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.0086 -140.1339 -130.2600 -29.5738 -0.6893 -0.7308

JOB |

Energies

Energy Value Units
SCF Done: -1135.70063893 Eh
Zero-point correction 0.206191 Eh
Thermal correction to Energy 0.224340 Eh
Thermal correction to Enthalpy 0.225284 Eh
Thermal correction to Gibbs Free Energy 0.157109 Eh
Sum of electronic and zero-point Energies -1135.494448 Eh
Sum of electronic and thermal Energies -1135.476299 Eh
Sum of electronic and thermal Enthalpies -1135.475355 Eh
Sum of electronic and thermal Free Energies -1135.543530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3704 2.0458 -0.0264 5.7469

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.0999 -139.6107 -130.2466 -29.6643 0.0445 -0.0291

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