GENERAL INFO

Title: 000181257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 1 O 1
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: -596.673814303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8227 -3.6706 0.8348 4.1824

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7891 -82.0146 -88.0782 -13.9984 2.9730 1.1610

JOB |

Energies

Energy Value Units
SCF Done: -596.673811062 Eh
Zero-point correction 0.263015 Eh
Thermal correction to Energy 0.277961 Eh
Thermal correction to Enthalpy 0.278905 Eh
Thermal correction to Gibbs Free Energy 0.221146 Eh
Sum of electronic and zero-point Energies -596.410796 Eh
Sum of electronic and thermal Energies -596.395850 Eh
Sum of electronic and thermal Enthalpies -596.394906 Eh
Sum of electronic and thermal Free Energies -596.452665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7826 3.6701 0.9194 4.1824

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6469 -82.5595 -88.2259 -14.1334 -3.2616 -1.3293

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