GENERAL INFO

Title: 000129646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67052
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: -558.582091943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5866 -2.2518 1.1556 2.5981

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8879 -74.3683 -80.4734 4.0423 -2.5932 -3.6260

JOB |

Energies

Energy Value Units
SCF Done: -558.582071302 Eh
Zero-point correction 0.257085 Eh
Thermal correction to Energy 0.271243 Eh
Thermal correction to Enthalpy 0.272187 Eh
Thermal correction to Gibbs Free Energy 0.215082 Eh
Sum of electronic and zero-point Energies -558.324986 Eh
Sum of electronic and thermal Energies -558.310828 Eh
Sum of electronic and thermal Enthalpies -558.309884 Eh
Sum of electronic and thermal Free Energies -558.366989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6018 -2.4393 0.6616 2.5981

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1585 -73.1118 -81.6885 4.8640 -1.8481 -2.0585

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