GENERAL INFO

Title: 000130327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66727
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: -766.616881212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7139 -6.6477 -0.1927 8.1517

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9664 -77.7494 -96.4605 -10.8441 4.2927 3.7730

JOB |

Energies

Energy Value Units
SCF Done: -766.616819091 Eh
Zero-point correction 0.329400 Eh
Thermal correction to Energy 0.346978 Eh
Thermal correction to Enthalpy 0.347922 Eh
Thermal correction to Gibbs Free Energy 0.283809 Eh
Sum of electronic and zero-point Energies -766.287419 Eh
Sum of electronic and thermal Energies -766.269841 Eh
Sum of electronic and thermal Enthalpies -766.268897 Eh
Sum of electronic and thermal Free Energies -766.333010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1265 -0.5650 -0.3019 8.1518

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9005 -89.9820 -97.7169 -18.1967 8.2731 1.4420

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