GENERAL INFO

Title: 000294133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190245
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: -801.777577610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4555 -2.0045 -0.1196 2.4801

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7610 -102.5822 -115.6058 -5.0689 0.0848 0.7405

JOB |

Energies

Energy Value Units
SCF Done: -801.777589325 Eh
Zero-point correction 0.261914 Eh
Thermal correction to Energy 0.276937 Eh
Thermal correction to Enthalpy 0.277881 Eh
Thermal correction to Gibbs Free Energy 0.218703 Eh
Sum of electronic and zero-point Energies -801.515675 Eh
Sum of electronic and thermal Energies -801.500652 Eh
Sum of electronic and thermal Enthalpies -801.499708 Eh
Sum of electronic and thermal Free Energies -801.558887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4628 -2.0028 0.0041 2.4801

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1233 -102.7168 -115.6526 4.6594 -0.0056 -0.0007

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