GENERAL INFO

Title: 000114918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1097.83006825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9088 -0.7602 0.9906 4.1034

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0844 -116.3967 -128.6047 -9.3719 -1.0606 3.0001

JOB |

Energies

Energy Value Units
SCF Done: -1097.83005549 Eh
Zero-point correction 0.201029 Eh
Thermal correction to Energy 0.218708 Eh
Thermal correction to Enthalpy 0.219653 Eh
Thermal correction to Gibbs Free Energy 0.154667 Eh
Sum of electronic and zero-point Energies -1097.629026 Eh
Sum of electronic and thermal Energies -1097.611347 Eh
Sum of electronic and thermal Enthalpies -1097.610403 Eh
Sum of electronic and thermal Free Energies -1097.675389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8628 -0.9087 -1.0450 4.1036

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2148 -115.8607 -128.3502 9.8770 -0.6979 -3.0780

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