GENERAL INFO

Title: 000224051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131288
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: -747.706684353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6896 2.8585 1.6507 3.7081

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8797 -98.3977 -110.5945 13.3976 5.8904 -4.8570

JOB |

Energies

Energy Value Units
SCF Done: -747.706688202 Eh
Zero-point correction 0.265698 Eh
Thermal correction to Energy 0.281005 Eh
Thermal correction to Enthalpy 0.281949 Eh
Thermal correction to Gibbs Free Energy 0.222983 Eh
Sum of electronic and zero-point Energies -747.440990 Eh
Sum of electronic and thermal Energies -747.425683 Eh
Sum of electronic and thermal Enthalpies -747.424739 Eh
Sum of electronic and thermal Free Energies -747.483705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7033 2.8363 1.6747 3.7081

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3248 -98.5173 -110.5941 12.7802 5.7590 -4.7559

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