GENERAL INFO

Title: 000298321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15NO
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: -709.608133285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0205 -1.9228 -0.0607 3.5811

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9887 -99.7065 -98.3841 -5.9222 1.0714 4.5535

JOB |

Energies

Energy Value Units
SCF Done: -709.608120643 Eh
Zero-point correction 0.259858 Eh
Thermal correction to Energy 0.274889 Eh
Thermal correction to Enthalpy 0.275833 Eh
Thermal correction to Gibbs Free Energy 0.214546 Eh
Sum of electronic and zero-point Energies -709.348263 Eh
Sum of electronic and thermal Energies -709.333231 Eh
Sum of electronic and thermal Enthalpies -709.332287 Eh
Sum of electronic and thermal Free Energies -709.393575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0894 -1.4874 -1.0328 3.5810

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3628 -95.0460 -103.7290 3.5746 3.5021 -2.0753

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