GENERAL INFO

Title: 000095757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60721
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 11 N 3 O 1
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: -892.680622136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1954 -0.2503 0.7357 7.2372

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1503 -111.0435 -112.5992 6.2534 0.7185 6.4559

JOB |

Energies

Energy Value Units
SCF Done: -892.680670012 Eh
Zero-point correction 0.236150 Eh
Thermal correction to Energy 0.252840 Eh
Thermal correction to Enthalpy 0.253784 Eh
Thermal correction to Gibbs Free Energy 0.190709 Eh
Sum of electronic and zero-point Energies -892.444520 Eh
Sum of electronic and thermal Energies -892.427830 Eh
Sum of electronic and thermal Enthalpies -892.426886 Eh
Sum of electronic and thermal Free Energies -892.489961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1428 1.1580 0.1429 7.2375

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0295 -107.7312 -115.2953 0.4230 3.9804 -5.6797

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