GENERAL INFO

Title: 000293284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11NO4
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: -932.590709827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0409 1.1891 -1.2163 7.2435

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0712 -105.1450 -120.8756 -4.9057 -5.7639 8.0292

JOB |

Energies

Energy Value Units
SCF Done: -932.590693801 Eh
Zero-point correction 0.225479 Eh
Thermal correction to Energy 0.242640 Eh
Thermal correction to Enthalpy 0.243584 Eh
Thermal correction to Gibbs Free Energy 0.177831 Eh
Sum of electronic and zero-point Energies -932.365215 Eh
Sum of electronic and thermal Energies -932.348054 Eh
Sum of electronic and thermal Enthalpies -932.347110 Eh
Sum of electronic and thermal Free Energies -932.412863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0422 -0.9461 1.4067 7.2434

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4454 -103.8272 -122.4422 6.3169 5.3445 6.1388

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