GENERAL INFO

Title: 000049731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33178
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: -844.819577091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2765 2.3924 1.4661 2.8195

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6758 -112.7374 -119.4851 -15.4953 -0.2509 1.2487

JOB |

Energies

Energy Value Units
SCF Done: -844.819532973 Eh
Zero-point correction 0.368078 Eh
Thermal correction to Energy 0.389598 Eh
Thermal correction to Enthalpy 0.390542 Eh
Thermal correction to Gibbs Free Energy 0.313427 Eh
Sum of electronic and zero-point Energies -844.451455 Eh
Sum of electronic and thermal Energies -844.429935 Eh
Sum of electronic and thermal Enthalpies -844.428991 Eh
Sum of electronic and thermal Free Energies -844.506106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2967 2.6336 0.9619 2.8194

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3043 -112.9471 -119.4794 -15.8984 2.5510 0.0920

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