GENERAL INFO

Title: 000079884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -558.558939088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8497 -0.3485 2.2192 2.4017

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9586 -78.2126 -79.6491 -3.2091 -11.2073 -1.5626

JOB |

Energies

Energy Value Units
SCF Done: -558.558961101 Eh
Zero-point correction 0.257805 Eh
Thermal correction to Energy 0.271742 Eh
Thermal correction to Enthalpy 0.272686 Eh
Thermal correction to Gibbs Free Energy 0.215633 Eh
Sum of electronic and zero-point Energies -558.301156 Eh
Sum of electronic and thermal Energies -558.287219 Eh
Sum of electronic and thermal Enthalpies -558.286275 Eh
Sum of electronic and thermal Free Energies -558.343328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8032 -1.8601 -1.2891 2.4015

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3420 -76.9891 -81.0035 -5.5872 -9.5644 -0.4980

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