GENERAL INFO

Title: 000207817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 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: -950.782709180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1958 2.5222 -1.6726 6.0130

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2766 -114.7912 -121.8189 2.6892 -4.3567 3.2617

JOB |

Energies

Energy Value Units
SCF Done: -950.782738907 Eh
Zero-point correction 0.245441 Eh
Thermal correction to Energy 0.262231 Eh
Thermal correction to Enthalpy 0.263175 Eh
Thermal correction to Gibbs Free Energy 0.199402 Eh
Sum of electronic and zero-point Energies -950.537298 Eh
Sum of electronic and thermal Energies -950.520508 Eh
Sum of electronic and thermal Enthalpies -950.519564 Eh
Sum of electronic and thermal Free Energies -950.583337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2630 2.8081 0.7581 6.0133

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1831 -117.7989 -118.9772 -4.8932 -3.3332 -4.7135

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