GENERAL INFO

Title: 000148405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 N 1 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: -932.539376527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9692 2.5174 0.1624 4.7030

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0315 -122.7953 -110.6128 19.7789 -8.3242 3.9563

JOB |

Energies

Energy Value Units
SCF Done: -932.539407456 Eh
Zero-point correction 0.225401 Eh
Thermal correction to Energy 0.242182 Eh
Thermal correction to Enthalpy 0.243126 Eh
Thermal correction to Gibbs Free Energy 0.176272 Eh
Sum of electronic and zero-point Energies -932.314006 Eh
Sum of electronic and thermal Energies -932.297225 Eh
Sum of electronic and thermal Enthalpies -932.296281 Eh
Sum of electronic and thermal Free Energies -932.363136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0912 -2.1093 0.9646 4.7030

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2863 -122.6674 -111.4558 20.6563 -6.6373 5.9850

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