GENERAL INFO

Title: 000107487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85001
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 N 2 O 3
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: -766.586002113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2176 -2.6011 3.2851 4.1958

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2553 -103.6932 -96.3389 -0.6593 -2.3672 5.1745

JOB |

Energies

Energy Value Units
SCF Done: -766.586047073 Eh
Zero-point correction 0.325403 Eh
Thermal correction to Energy 0.345017 Eh
Thermal correction to Enthalpy 0.345961 Eh
Thermal correction to Gibbs Free Energy 0.277249 Eh
Sum of electronic and zero-point Energies -766.260644 Eh
Sum of electronic and thermal Energies -766.241030 Eh
Sum of electronic and thermal Enthalpies -766.240086 Eh
Sum of electronic and thermal Free Energies -766.308798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2152 2.3818 3.4482 4.1963

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2804 -103.2439 -97.4066 -0.6758 2.5086 -5.9249

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