GENERAL INFO

Title: 000211596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126068
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: -670.492583942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8989 -1.2099 -1.5782 2.7496

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2029 -91.1247 -86.8458 -2.2794 -2.1121 1.1990

JOB |

Energies

Energy Value Units
SCF Done: -670.492577703 Eh
Zero-point correction 0.243383 Eh
Thermal correction to Energy 0.258924 Eh
Thermal correction to Enthalpy 0.259868 Eh
Thermal correction to Gibbs Free Energy 0.198044 Eh
Sum of electronic and zero-point Energies -670.249195 Eh
Sum of electronic and thermal Energies -670.233654 Eh
Sum of electronic and thermal Enthalpies -670.232710 Eh
Sum of electronic and thermal Free Energies -670.294533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0785 -1.5366 -0.9375 2.7496

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9038 -89.9188 -88.5021 -2.4521 -0.9997 2.1776

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