GENERAL INFO

Title: 000047523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31281
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 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: -949.880370783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8555 -0.2709 0.0174 3.8650

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5087 -117.1189 -118.3273 6.8524 0.7281 1.6391

JOB |

Energies

Energy Value Units
SCF Done: -949.880363165 Eh
Zero-point correction 0.237731 Eh
Thermal correction to Energy 0.255446 Eh
Thermal correction to Enthalpy 0.256390 Eh
Thermal correction to Gibbs Free Energy 0.189626 Eh
Sum of electronic and zero-point Energies -949.642633 Eh
Sum of electronic and thermal Energies -949.624917 Eh
Sum of electronic and thermal Enthalpies -949.623973 Eh
Sum of electronic and thermal Free Energies -949.690737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8558 -0.2630 -0.0388 3.8650

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0365 -117.1306 -118.3378 6.6847 0.8066 1.7399

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