GENERAL INFO

Title: 000005095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2971
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: -807.754800595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2596 -3.0056 -0.0892 3.2601

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0770 -125.5391 -118.6047 16.6219 -1.8240 3.1281

JOB |

Energies

Energy Value Units
SCF Done: -807.754832412 Eh
Zero-point correction 0.370123 Eh
Thermal correction to Energy 0.390214 Eh
Thermal correction to Enthalpy 0.391158 Eh
Thermal correction to Gibbs Free Energy 0.318907 Eh
Sum of electronic and zero-point Energies -807.384709 Eh
Sum of electronic and thermal Energies -807.364619 Eh
Sum of electronic and thermal Enthalpies -807.363674 Eh
Sum of electronic and thermal Free Energies -807.435925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4289 -2.9165 -0.2832 3.2600

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3923 -122.3488 -119.6257 -17.4302 -3.5747 -4.2267

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