GENERAL INFO

Title: 000262711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168235
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: -708.687009659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6036 0.2302 1.9012 2.4979

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0479 -84.4483 -109.9053 -6.5925 -3.0744 3.0112

JOB |

Energies

Energy Value Units
SCF Done: -708.687000897 Eh
Zero-point correction 0.252137 Eh
Thermal correction to Energy 0.267112 Eh
Thermal correction to Enthalpy 0.268057 Eh
Thermal correction to Gibbs Free Energy 0.207744 Eh
Sum of electronic and zero-point Energies -708.434864 Eh
Sum of electronic and thermal Energies -708.419889 Eh
Sum of electronic and thermal Enthalpies -708.418944 Eh
Sum of electronic and thermal Free Energies -708.479257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6386 -0.8982 -1.6584 2.4984

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3530 -90.0949 -106.5987 5.1683 0.3668 -9.1700

Report data Creative Commons License
This HTML file Creative Commons License