GENERAL INFO

Title: 000052757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 N 2 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: -762.499508533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1091 1.2668 -2.9922 7.8165

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9421 -91.3285 -110.1210 3.2875 -5.6134 4.1014

JOB |

Energies

Energy Value Units
SCF Done: -762.499508505 Eh
Zero-point correction 0.232104 Eh
Thermal correction to Energy 0.245415 Eh
Thermal correction to Enthalpy 0.246359 Eh
Thermal correction to Gibbs Free Energy 0.191245 Eh
Sum of electronic and zero-point Energies -762.267404 Eh
Sum of electronic and thermal Energies -762.254094 Eh
Sum of electronic and thermal Enthalpies -762.253149 Eh
Sum of electronic and thermal Free Energies -762.308264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0170 1.7627 2.9589 7.8166

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6322 -92.0228 -109.9479 -4.2980 -5.3977 -5.3130

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