GENERAL INFO

Title: 000182374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 25 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: -790.721788633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2920 -0.7252 2.1728 2.3092

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3496 -106.7658 -110.5116 -6.1450 9.9903 -1.1580

JOB |

Energies

Energy Value Units
SCF Done: -790.721779589 Eh
Zero-point correction 0.373589 Eh
Thermal correction to Energy 0.393971 Eh
Thermal correction to Enthalpy 0.394915 Eh
Thermal correction to Gibbs Free Energy 0.323181 Eh
Sum of electronic and zero-point Energies -790.348191 Eh
Sum of electronic and thermal Energies -790.327808 Eh
Sum of electronic and thermal Enthalpies -790.326864 Eh
Sum of electronic and thermal Free Energies -790.398599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8073 1.2475 -0.7143 2.3093

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6485 -117.1416 -111.2792 0.3820 4.1098 5.5233

Report data Creative Commons License
This HTML file Creative Commons License