GENERAL INFO

Title: 000202603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121200
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 N 1 O 2
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: -635.301018549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4923 4.8827 -0.2430 10.6773

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.6554 -73.5291 -76.4373 -0.0660 1.2334 0.5946

JOB |

Energies

Energy Value Units
SCF Done: -635.301003713 Eh
Zero-point correction 0.297798 Eh
Thermal correction to Energy 0.313435 Eh
Thermal correction to Enthalpy 0.314379 Eh
Thermal correction to Gibbs Free Energy 0.255260 Eh
Sum of electronic and zero-point Energies -635.003206 Eh
Sum of electronic and thermal Energies -634.987569 Eh
Sum of electronic and thermal Enthalpies -634.986624 Eh
Sum of electronic and thermal Free Energies -635.045743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3417 -4.3971 0.4027 10.3326

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.9824 -74.7540 -76.3909 0.7310 0.6495 -0.5058

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