GENERAL INFO

Title: 000115834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 25 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: -865.931978154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6514 0.3615 3.0895 6.4509

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8133 -109.3780 -117.6298 2.5830 13.7080 0.0594

JOB |

Energies

Energy Value Units
SCF Done: -865.931961994 Eh
Zero-point correction 0.379971 Eh
Thermal correction to Energy 0.400421 Eh
Thermal correction to Enthalpy 0.401365 Eh
Thermal correction to Gibbs Free Energy 0.328402 Eh
Sum of electronic and zero-point Energies -865.551991 Eh
Sum of electronic and thermal Energies -865.531541 Eh
Sum of electronic and thermal Enthalpies -865.530597 Eh
Sum of electronic and thermal Free Energies -865.603560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5487 -0.8881 3.1685 6.4510

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6812 -110.0996 -118.1308 -5.5771 14.1414 3.3063

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