GENERAL INFO

Title: 000154723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97476
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: -947.373301053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6258 -5.8139 -0.0058 6.3794

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4176 -113.2283 -115.2648 10.9458 0.0143 -0.0159

JOB |

Energies

Energy Value Units
SCF Done: -947.373298326 Eh
Zero-point correction 0.193871 Eh
Thermal correction to Energy 0.208056 Eh
Thermal correction to Enthalpy 0.209000 Eh
Thermal correction to Gibbs Free Energy 0.151959 Eh
Sum of electronic and zero-point Energies -947.179427 Eh
Sum of electronic and thermal Energies -947.165243 Eh
Sum of electronic and thermal Enthalpies -947.164299 Eh
Sum of electronic and thermal Free Energies -947.221339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4920 -5.8725 0.0050 6.3794

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7706 -112.1086 -115.2648 -10.5334 0.0109 0.0136

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