GENERAL INFO

Title: 000154724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 N 2 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: -947.373056294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7796 -4.7349 -0.0003 9.9750

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7109 -120.6998 -115.2807 3.0722 -0.0118 0.0118

JOB |

Energies

Energy Value Units
SCF Done: -947.373065401 Eh
Zero-point correction 0.193730 Eh
Thermal correction to Energy 0.207936 Eh
Thermal correction to Enthalpy 0.208880 Eh
Thermal correction to Gibbs Free Energy 0.151763 Eh
Sum of electronic and zero-point Energies -947.179335 Eh
Sum of electronic and thermal Energies -947.165129 Eh
Sum of electronic and thermal Enthalpies -947.164185 Eh
Sum of electronic and thermal Free Energies -947.221303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5853 -5.0787 -0.0003 9.9750

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6411 -120.0575 -115.2806 3.7110 -0.0117 0.0117

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