GENERAL INFO

Title: 000261415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15NO2
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: -708.686416724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6420 0.4579 -0.0601 2.6821

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1876 -86.3683 -97.5508 5.0727 0.1347 1.3788

JOB |

Energies

Energy Value Units
SCF Done: -708.686431874 Eh
Zero-point correction 0.253774 Eh
Thermal correction to Energy 0.268282 Eh
Thermal correction to Enthalpy 0.269226 Eh
Thermal correction to Gibbs Free Energy 0.211787 Eh
Sum of electronic and zero-point Energies -708.432658 Eh
Sum of electronic and thermal Energies -708.418150 Eh
Sum of electronic and thermal Enthalpies -708.417206 Eh
Sum of electronic and thermal Free Energies -708.474645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6613 0.3321 -0.0040 2.6819

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8755 -86.8532 -97.5421 4.6099 0.3183 1.4044

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