GENERAL INFO

Title: 000017545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 23 N 3 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: -633.461054972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1862 -0.0426 2.8901 2.8964

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1097 -86.7327 -90.5414 1.1081 0.0771 3.1978

JOB |

Energies

Energy Value Units
SCF Done: -633.461088077 Eh
Zero-point correction 0.326923 Eh
Thermal correction to Energy 0.345398 Eh
Thermal correction to Enthalpy 0.346342 Eh
Thermal correction to Gibbs Free Energy 0.278976 Eh
Sum of electronic and zero-point Energies -633.134165 Eh
Sum of electronic and thermal Energies -633.115690 Eh
Sum of electronic and thermal Enthalpies -633.114746 Eh
Sum of electronic and thermal Free Energies -633.182112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0126 0.1748 -2.8909 2.8962

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3575 -86.7979 -90.4557 -0.8204 -0.1062 3.3210

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