GENERAL INFO

Title: 000213370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124866
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H25NO
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: -715.559834737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2590 -0.7367 -0.4844 0.9189

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0232 -102.0937 -102.1806 -1.9690 2.7487 -5.5471

JOB |

Energies

Energy Value Units
SCF Done: -715.559804014 Eh
Zero-point correction 0.368101 Eh
Thermal correction to Energy 0.388125 Eh
Thermal correction to Enthalpy 0.389070 Eh
Thermal correction to Gibbs Free Energy 0.314848 Eh
Sum of electronic and zero-point Energies -715.191703 Eh
Sum of electronic and thermal Energies -715.171679 Eh
Sum of electronic and thermal Enthalpies -715.170734 Eh
Sum of electronic and thermal Free Energies -715.244956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0877 0.5653 0.7189 0.9187

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4785 -99.4096 -103.2459 1.4240 -3.5051 -4.7284

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