GENERAL INFO

Title: 000268498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14N2O
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: -801.817331525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1263 -3.0395 -0.1517 3.0459

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8813 -119.2789 -106.3989 -1.8904 8.0854 -3.2283

JOB |

Energies

Energy Value Units
SCF Done: -801.817367234 Eh
Zero-point correction 0.261599 Eh
Thermal correction to Energy 0.277244 Eh
Thermal correction to Enthalpy 0.278188 Eh
Thermal correction to Gibbs Free Energy 0.218166 Eh
Sum of electronic and zero-point Energies -801.555769 Eh
Sum of electronic and thermal Energies -801.540123 Eh
Sum of electronic and thermal Enthalpies -801.539179 Eh
Sum of electronic and thermal Free Energies -801.599201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4016 -3.0191 -0.0604 3.0463

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8722 -119.2359 -106.9821 -1.2679 7.1916 1.4183

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