GENERAL INFO

Title: 000234872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15NO2
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: -784.772704501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0262 1.9203 -0.8612 3.6861

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1094 -119.2370 -106.0542 -7.1382 4.8239 -0.7144

JOB |

Energies

Energy Value Units
SCF Done: -784.772557049 Eh
Zero-point correction 0.266826 Eh
Thermal correction to Energy 0.281492 Eh
Thermal correction to Enthalpy 0.282436 Eh
Thermal correction to Gibbs Free Energy 0.224513 Eh
Sum of electronic and zero-point Energies -784.505731 Eh
Sum of electronic and thermal Energies -784.491065 Eh
Sum of electronic and thermal Enthalpies -784.490121 Eh
Sum of electronic and thermal Free Energies -784.548044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0146 -2.0562 0.5196 3.6859

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0529 -118.4218 -107.0330 8.5448 -2.3366 -3.2555

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