GENERAL INFO

Title: 000264840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192550
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: -709.644612172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0371 -1.9049 -3.1879 3.7139

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2734 -101.0588 -98.9533 4.4746 -2.2306 -6.5043

JOB |

Energies

Energy Value Units
SCF Done: -709.644601461 Eh
Zero-point correction 0.260307 Eh
Thermal correction to Energy 0.275357 Eh
Thermal correction to Enthalpy 0.276301 Eh
Thermal correction to Gibbs Free Energy 0.214286 Eh
Sum of electronic and zero-point Energies -709.384295 Eh
Sum of electronic and thermal Energies -709.369244 Eh
Sum of electronic and thermal Enthalpies -709.368300 Eh
Sum of electronic and thermal Free Energies -709.430315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5413 -2.2895 2.8730 3.7134

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2015 -101.7226 -98.0766 -5.6450 -0.8592 5.1629

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