GENERAL INFO

Title: 000193025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114319
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: -947.527239315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0039 -0.0022 0.0044 0.0063

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9141 -89.2546 -118.5268 7.4729 -11.4664 5.5077

JOB |

Energies

Energy Value Units
SCF Done: -947.527209320 Eh
Zero-point correction 0.192694 Eh
Thermal correction to Energy 0.208341 Eh
Thermal correction to Enthalpy 0.209286 Eh
Thermal correction to Gibbs Free Energy 0.148217 Eh
Sum of electronic and zero-point Energies -947.334515 Eh
Sum of electronic and thermal Energies -947.318868 Eh
Sum of electronic and thermal Enthalpies -947.317924 Eh
Sum of electronic and thermal Free Energies -947.378992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0036 0.0016 0.0049 0.0063

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4433 -88.1673 -118.0890 5.3828 12.1608 -0.6121

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