GENERAL INFO

Title: 000171970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 21 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: -560.975194745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9394 -1.0148 -3.2594 3.5407

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1008 -81.3085 -82.7474 -2.3124 7.3481 0.4121

JOB |

Energies

Energy Value Units
SCF Done: -560.975150597 Eh
Zero-point correction 0.298661 Eh
Thermal correction to Energy 0.314870 Eh
Thermal correction to Enthalpy 0.315814 Eh
Thermal correction to Gibbs Free Energy 0.256461 Eh
Sum of electronic and zero-point Energies -560.676489 Eh
Sum of electronic and thermal Energies -560.660280 Eh
Sum of electronic and thermal Enthalpies -560.659336 Eh
Sum of electronic and thermal Free Energies -560.718689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8656 0.8933 -3.3147 3.5404

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2636 -81.1518 -82.9944 -2.6421 -7.4274 -0.1505

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