GENERAL INFO

Title: 000096421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -990.023837288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7582 -7.7876 -0.0467 8.2617

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0395 -133.8422 -124.7786 48.1146 0.2071 -0.0323

JOB |

Energies

Energy Value Units
SCF Done: -990.023840138 Eh
Zero-point correction 0.273123 Eh
Thermal correction to Energy 0.291711 Eh
Thermal correction to Enthalpy 0.292655 Eh
Thermal correction to Gibbs Free Energy 0.221525 Eh
Sum of electronic and zero-point Energies -989.750717 Eh
Sum of electronic and thermal Energies -989.732129 Eh
Sum of electronic and thermal Enthalpies -989.731185 Eh
Sum of electronic and thermal Free Energies -989.802315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9245 7.7268 0.0132 8.2617

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6795 -130.9086 -124.7787 -47.4670 -0.0156 0.0684

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