GENERAL INFO

Title: 000094860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61457
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: -892.150493577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5904 -7.1001 0.0008 9.0368

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9323 -114.7848 -107.9014 -9.7495 -0.0047 0.0058

JOB |

Energies

Energy Value Units
SCF Done: -892.150490935 Eh
Zero-point correction 0.177396 Eh
Thermal correction to Energy 0.191605 Eh
Thermal correction to Enthalpy 0.192549 Eh
Thermal correction to Gibbs Free Energy 0.134978 Eh
Sum of electronic and zero-point Energies -891.973095 Eh
Sum of electronic and thermal Energies -891.958886 Eh
Sum of electronic and thermal Enthalpies -891.957942 Eh
Sum of electronic and thermal Free Energies -892.015513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5307 -7.1467 0.0008 9.0368

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3347 -114.4715 -107.9015 -10.2462 -0.0043 0.0054

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