GENERAL INFO

Title: 000015916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11110
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: -770.848213881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7116 -3.1735 0.7118 3.3292

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4896 -114.5381 -109.1979 -0.3221 -0.9288 0.7104

JOB |

Energies

Energy Value Units
SCF Done: -770.848225863 Eh
Zero-point correction 0.384682 Eh
Thermal correction to Energy 0.405600 Eh
Thermal correction to Enthalpy 0.406545 Eh
Thermal correction to Gibbs Free Energy 0.334536 Eh
Sum of electronic and zero-point Energies -770.463544 Eh
Sum of electronic and thermal Energies -770.442625 Eh
Sum of electronic and thermal Enthalpies -770.441681 Eh
Sum of electronic and thermal Free Energies -770.513690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6248 3.2306 0.5082 3.3295

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3130 -114.5141 -109.1820 0.4207 0.9557 -0.4533

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