GENERAL INFO

Title: 000006704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 7 N 1 O 4
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: -892.153011634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8514 -3.1915 -0.0013 4.2797

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5476 -114.8945 -113.0951 -25.3989 -0.0039 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -892.153027163 Eh
Zero-point correction 0.176996 Eh
Thermal correction to Energy 0.191309 Eh
Thermal correction to Enthalpy 0.192254 Eh
Thermal correction to Gibbs Free Energy 0.134537 Eh
Sum of electronic and zero-point Energies -891.976031 Eh
Sum of electronic and thermal Energies -891.961718 Eh
Sum of electronic and thermal Enthalpies -891.960773 Eh
Sum of electronic and thermal Free Energies -892.018491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9549 3.0960 -0.0013 4.2798

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9279 -112.9975 -113.0944 -25.9477 0.0034 -0.0020

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