GENERAL INFO

Title: 000094895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61443
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 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: -557.421999625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0199 0.1062 3.5711 3.7154

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8536 -72.6617 -83.8529 -1.7148 -5.4117 -3.2224

JOB |

Energies

Energy Value Units
SCF Done: -557.421960973 Eh
Zero-point correction 0.236205 Eh
Thermal correction to Energy 0.248645 Eh
Thermal correction to Enthalpy 0.249590 Eh
Thermal correction to Gibbs Free Energy 0.195957 Eh
Sum of electronic and zero-point Energies -557.185756 Eh
Sum of electronic and thermal Energies -557.173316 Eh
Sum of electronic and thermal Enthalpies -557.172371 Eh
Sum of electronic and thermal Free Energies -557.226004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1759 0.1035 -3.5229 3.7154

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8254 -72.7328 -83.9043 1.8109 -5.2573 3.2170

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