GENERAL INFO

Title: 000028606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 21 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: -674.208775419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1032 -1.3589 -2.0948 2.4991

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7754 -91.2815 -93.2799 -5.5104 -8.2345 0.4636

JOB |

Energies

Energy Value Units
SCF Done: -674.208714685 Eh
Zero-point correction 0.313614 Eh
Thermal correction to Energy 0.329682 Eh
Thermal correction to Enthalpy 0.330627 Eh
Thermal correction to Gibbs Free Energy 0.271031 Eh
Sum of electronic and zero-point Energies -673.895101 Eh
Sum of electronic and thermal Energies -673.879032 Eh
Sum of electronic and thermal Enthalpies -673.878088 Eh
Sum of electronic and thermal Free Energies -673.937684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2889 -1.5177 1.9644 2.4991

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4382 -92.4948 -93.5096 4.9431 -7.6440 0.6714

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