GENERAL INFO

Title: 000037124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 N 2 O 1
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: -807.723006827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3663 0.3764 3.7360 3.7727

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1401 -109.2327 -104.9906 -1.6419 3.7025 4.4897

JOB |

Energies

Energy Value Units
SCF Done: -807.722876705 Eh
Zero-point correction 0.371059 Eh
Thermal correction to Energy 0.390532 Eh
Thermal correction to Enthalpy 0.391476 Eh
Thermal correction to Gibbs Free Energy 0.321513 Eh
Sum of electronic and zero-point Energies -807.351818 Eh
Sum of electronic and thermal Energies -807.332344 Eh
Sum of electronic and thermal Enthalpies -807.331400 Eh
Sum of electronic and thermal Free Energies -807.401364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0306 -0.1827 3.7692 3.7738

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9013 -111.0425 -104.8666 -2.2431 3.9336 4.2176

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