GENERAL INFO

Title: 000270595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15NO
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: -747.654954285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5753 -0.9790 0.0590 1.1370

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9408 -91.8243 -110.7224 2.4686 -0.6870 -2.2540

JOB |

Energies

Energy Value Units
SCF Done: -747.654955093 Eh
Zero-point correction 0.264419 Eh
Thermal correction to Energy 0.280108 Eh
Thermal correction to Enthalpy 0.281052 Eh
Thermal correction to Gibbs Free Energy 0.221399 Eh
Sum of electronic and zero-point Energies -747.390536 Eh
Sum of electronic and thermal Energies -747.374847 Eh
Sum of electronic and thermal Enthalpies -747.373903 Eh
Sum of electronic and thermal Free Energies -747.433556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5835 0.9742 -0.0568 1.1370

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7264 -92.0153 -110.6909 -2.6329 0.4244 -2.4404

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