GENERAL INFO

Title: 000150548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99880
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: -947.381882138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -9.0299 -0.0006 9.0299

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8197 -117.6482 -115.2165 -0.0020 0.0058 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -947.381882139 Eh
Zero-point correction 0.193755 Eh
Thermal correction to Energy 0.208766 Eh
Thermal correction to Enthalpy 0.209710 Eh
Thermal correction to Gibbs Free Energy 0.150381 Eh
Sum of electronic and zero-point Energies -947.188128 Eh
Sum of electronic and thermal Energies -947.173116 Eh
Sum of electronic and thermal Enthalpies -947.172172 Eh
Sum of electronic and thermal Free Energies -947.231501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 9.0299 0.0006 9.0299

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8196 -116.1858 -115.2165 0.0008 -0.0058 0.0007

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