GENERAL INFO

Title: 000117245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 23 N 1 O 3
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: -712.483931621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3504 -0.0837 -4.1150 4.1308

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5198 -90.7935 -96.3894 1.2708 4.4035 -4.0872

JOB |

Energies

Energy Value Units
SCF Done: -712.483927440 Eh
Zero-point correction 0.331443 Eh
Thermal correction to Energy 0.350955 Eh
Thermal correction to Enthalpy 0.351900 Eh
Thermal correction to Gibbs Free Energy 0.281103 Eh
Sum of electronic and zero-point Energies -712.152484 Eh
Sum of electronic and thermal Energies -712.132972 Eh
Sum of electronic and thermal Enthalpies -712.132028 Eh
Sum of electronic and thermal Free Energies -712.202825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4250 0.1155 -4.1073 4.1308

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3297 -90.8667 -96.7866 1.2162 -4.2757 4.1319

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