GENERAL INFO

Title: 000148297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 9 N 1 O 7
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: -1194.89069679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2157 6.4913 -0.4281 8.3381

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3413 -135.1504 -142.2529 9.1636 -0.7869 2.8682

JOB |

Energies

Energy Value Units
SCF Done: -1194.89067994 Eh
Zero-point correction 0.222879 Eh
Thermal correction to Energy 0.241992 Eh
Thermal correction to Enthalpy 0.242936 Eh
Thermal correction to Gibbs Free Energy 0.175537 Eh
Sum of electronic and zero-point Energies -1194.667801 Eh
Sum of electronic and thermal Energies -1194.648688 Eh
Sum of electronic and thermal Enthalpies -1194.647744 Eh
Sum of electronic and thermal Free Energies -1194.715143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0069 6.6669 -0.1008 8.3383

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7724 -135.1479 -142.0124 7.8165 -2.1796 2.1651

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