GENERAL INFO

Title: 000064242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 26 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: -770.898625199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9895 3.4958 -0.3331 3.6484

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7595 -111.4161 -111.5321 4.6505 -3.7832 1.0949

JOB |

Energies

Energy Value Units
SCF Done: -770.898422136 Eh
Zero-point correction 0.391167 Eh
Thermal correction to Energy 0.408664 Eh
Thermal correction to Enthalpy 0.409608 Eh
Thermal correction to Gibbs Free Energy 0.344656 Eh
Sum of electronic and zero-point Energies -770.507255 Eh
Sum of electronic and thermal Energies -770.489758 Eh
Sum of electronic and thermal Enthalpies -770.488814 Eh
Sum of electronic and thermal Free Energies -770.553766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9479 3.4196 0.8476 3.6484

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3572 -111.0433 -111.9578 -3.5864 -4.1856 -1.0842

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