GENERAL INFO

Title: 000058442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35358
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 N 2 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: -844.835535784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1059 0.9105 -1.9793 2.1813

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2890 -110.5106 -110.5349 -2.0585 -0.5523 3.2481

JOB |

Energies

Energy Value Units
SCF Done: -844.835485830 Eh
Zero-point correction 0.367702 Eh
Thermal correction to Energy 0.388052 Eh
Thermal correction to Enthalpy 0.388996 Eh
Thermal correction to Gibbs Free Energy 0.315712 Eh
Sum of electronic and zero-point Energies -844.467784 Eh
Sum of electronic and thermal Energies -844.447434 Eh
Sum of electronic and thermal Enthalpies -844.446490 Eh
Sum of electronic and thermal Free Energies -844.519774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0360 0.6187 -2.0916 2.1815

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2501 -109.6082 -111.6988 -2.1414 -0.5471 3.0202

Report data Creative Commons License
This HTML file Creative Commons License