GENERAL INFO

Title: 000272391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171289
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9NO3
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: -818.319726902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9410 2.5147 0.0439 3.1770

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2496 -104.5547 -107.1670 -6.3919 -1.8756 0.1345

JOB |

Energies

Energy Value Units
SCF Done: -818.319683673 Eh
Zero-point correction 0.196831 Eh
Thermal correction to Energy 0.210984 Eh
Thermal correction to Enthalpy 0.211928 Eh
Thermal correction to Gibbs Free Energy 0.155815 Eh
Sum of electronic and zero-point Energies -818.122853 Eh
Sum of electronic and thermal Energies -818.108700 Eh
Sum of electronic and thermal Enthalpies -818.107756 Eh
Sum of electronic and thermal Free Energies -818.163868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7624 -2.6432 -0.0170 3.1770

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3525 -103.9295 -107.2512 8.9628 0.0674 0.0261

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