GENERAL INFO

Title: 000104301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 23 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -637.279181522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3886 2.4778 -0.0438 3.4419

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8809 -86.3147 -85.2840 0.9208 -4.9440 2.9150

JOB |

Energies

Energy Value Units
SCF Done: -637.279165378 Eh
Zero-point correction 0.327685 Eh
Thermal correction to Energy 0.344239 Eh
Thermal correction to Enthalpy 0.345183 Eh
Thermal correction to Gibbs Free Energy 0.285933 Eh
Sum of electronic and zero-point Energies -636.951480 Eh
Sum of electronic and thermal Energies -636.934927 Eh
Sum of electronic and thermal Enthalpies -636.933983 Eh
Sum of electronic and thermal Free Energies -636.993232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3879 3.0575 -0.7556 3.4417

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2212 -89.7073 -83.5740 -2.6231 -3.3237 -3.4555

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