GENERAL INFO

Title: 000245552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12N2O
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: -762.523166650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1393 2.6004 -0.1211 4.0783

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3000 -99.0382 -108.8346 1.1854 -0.1479 2.8187

JOB |

Energies

Energy Value Units
SCF Done: -762.523146909 Eh
Zero-point correction 0.231863 Eh
Thermal correction to Energy 0.246029 Eh
Thermal correction to Enthalpy 0.246974 Eh
Thermal correction to Gibbs Free Energy 0.189969 Eh
Sum of electronic and zero-point Energies -762.291284 Eh
Sum of electronic and thermal Energies -762.277118 Eh
Sum of electronic and thermal Enthalpies -762.276173 Eh
Sum of electronic and thermal Free Energies -762.333178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1807 2.5449 0.1967 4.0783

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3151 -99.0218 -109.0048 -0.7922 -0.0392 -2.5928

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