GENERAL INFO

Title: 000002056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 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: -1029.35560906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5329 0.7683 2.8570 4.6080

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4149 -137.3049 -136.1368 -7.6520 -26.9999 -7.5875

JOB |

Energies

Energy Value Units
SCF Done: -1029.35556731 Eh
Zero-point correction 0.299019 Eh
Thermal correction to Energy 0.319444 Eh
Thermal correction to Enthalpy 0.320389 Eh
Thermal correction to Gibbs Free Energy 0.248326 Eh
Sum of electronic and zero-point Energies -1029.056548 Eh
Sum of electronic and thermal Energies -1029.036123 Eh
Sum of electronic and thermal Enthalpies -1029.035179 Eh
Sum of electronic and thermal Free Energies -1029.107241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6596 -2.3429 1.5341 4.6082

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2731 -146.0900 -129.4990 -21.0136 14.0226 1.0542

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