GENERAL INFO

Title: 000238061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17NO2
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: -709.772744328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6703 -0.6296 -3.7665 4.1681

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1264 -90.5593 -98.5767 0.0214 5.4987 3.4663

JOB |

Energies

Energy Value Units
SCF Done: -709.772739133 Eh
Zero-point correction 0.269555 Eh
Thermal correction to Energy 0.286991 Eh
Thermal correction to Enthalpy 0.287935 Eh
Thermal correction to Gibbs Free Energy 0.223158 Eh
Sum of electronic and zero-point Energies -709.503184 Eh
Sum of electronic and thermal Energies -709.485748 Eh
Sum of electronic and thermal Enthalpies -709.484804 Eh
Sum of electronic and thermal Free Energies -709.549581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4172 -3.3709 2.0014 4.1686

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8342 -88.7772 -97.0165 -5.7535 3.7514 2.9808

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