GENERAL INFO

Title: 000154850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 N 2 O 3
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: -952.068578302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3272 2.0766 -0.0407 5.7178

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6617 -123.4983 -111.8020 13.7617 0.3647 1.6015

JOB |

Energies

Energy Value Units
SCF Done: -952.068560241 Eh
Zero-point correction 0.268239 Eh
Thermal correction to Energy 0.285866 Eh
Thermal correction to Enthalpy 0.286811 Eh
Thermal correction to Gibbs Free Energy 0.223282 Eh
Sum of electronic and zero-point Energies -951.800321 Eh
Sum of electronic and thermal Energies -951.782694 Eh
Sum of electronic and thermal Enthalpies -951.781750 Eh
Sum of electronic and thermal Free Energies -951.845278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3022 -2.1363 0.1270 5.7178

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8889 -123.6145 -111.4966 12.8815 -3.0648 -0.0572

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