GENERAL INFO

Title: 000282528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H15N3O
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: -933.152182904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9500 4.0107 3.6961 10.4809

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9258 -132.4373 -118.4616 -22.4905 7.0058 -6.8203

JOB |

Energies

Energy Value Units
SCF Done: -933.152180100 Eh
Zero-point correction 0.288813 Eh
Thermal correction to Energy 0.306578 Eh
Thermal correction to Enthalpy 0.307522 Eh
Thermal correction to Gibbs Free Energy 0.240073 Eh
Sum of electronic and zero-point Energies -932.863367 Eh
Sum of electronic and thermal Energies -932.845602 Eh
Sum of electronic and thermal Enthalpies -932.844658 Eh
Sum of electronic and thermal Free Energies -932.912107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9538 3.4818 -4.1891 10.4806

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3478 -130.5497 -121.7318 23.8896 2.9874 8.2876

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