GENERAL INFO

Title: 000257966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15NO2
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: -670.587582301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0909 -2.2197 0.5309 2.2841

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3894 -87.7074 -93.5887 -20.4608 4.4548 -1.4028

JOB |

Energies

Energy Value Units
SCF Done: -670.587633304 Eh
Zero-point correction 0.242968 Eh
Thermal correction to Energy 0.257246 Eh
Thermal correction to Enthalpy 0.258190 Eh
Thermal correction to Gibbs Free Energy 0.200558 Eh
Sum of electronic and zero-point Energies -670.344665 Eh
Sum of electronic and thermal Energies -670.330387 Eh
Sum of electronic and thermal Enthalpies -670.329443 Eh
Sum of electronic and thermal Free Energies -670.387075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0809 2.2825 0.0123 2.2840

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2084 -87.5840 -93.9117 -20.9029 -0.0168 -0.0004

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