GENERAL INFO

Title: 000293424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H24N2O2
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: -844.779843405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4530 2.4613 0.2169 2.5121

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3578 -110.2341 -115.7122 -18.2947 2.3134 -1.0834

JOB |

Energies

Energy Value Units
SCF Done: -844.779801216 Eh
Zero-point correction 0.369488 Eh
Thermal correction to Energy 0.389082 Eh
Thermal correction to Enthalpy 0.390026 Eh
Thermal correction to Gibbs Free Energy 0.320206 Eh
Sum of electronic and zero-point Energies -844.410313 Eh
Sum of electronic and thermal Energies -844.390719 Eh
Sum of electronic and thermal Enthalpies -844.389775 Eh
Sum of electronic and thermal Free Energies -844.459595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5344 2.3624 -0.6663 2.5121

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4390 -110.9323 -115.9864 18.1479 -1.0227 0.3286

Report data Creative Commons License
This HTML file Creative Commons License