GENERAL INFO

Title: 000032989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -560.134181217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.1190 0.8341 -0.9394 13.1790

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.3070 -67.4145 -73.4184 -2.9465 -0.2667 -1.9144

JOB |

Energies

Energy Value Units
SCF Done: -560.134159895 Eh
Zero-point correction 0.293188 Eh
Thermal correction to Energy 0.308425 Eh
Thermal correction to Enthalpy 0.309369 Eh
Thermal correction to Gibbs Free Energy 0.249315 Eh
Sum of electronic and zero-point Energies -559.840972 Eh
Sum of electronic and thermal Energies -559.825735 Eh
Sum of electronic and thermal Enthalpies -559.824791 Eh
Sum of electronic and thermal Free Energies -559.884845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.2756 0.6825 0.6276 12.3106

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.7741 -67.0105 -73.9650 0.8908 -1.1973 -0.4137

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