GENERAL INFO

Title: 000017547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11648
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 27 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: -711.960191116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2390 -0.5472 2.5987 2.9305

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8444 -100.0773 -100.9928 -1.3327 4.4476 -0.9626

JOB |

Energies

Energy Value Units
SCF Done: -711.960204362 Eh
Zero-point correction 0.383028 Eh
Thermal correction to Energy 0.404204 Eh
Thermal correction to Enthalpy 0.405148 Eh
Thermal correction to Gibbs Free Energy 0.330078 Eh
Sum of electronic and zero-point Energies -711.577176 Eh
Sum of electronic and thermal Energies -711.556000 Eh
Sum of electronic and thermal Enthalpies -711.555056 Eh
Sum of electronic and thermal Free Energies -711.630126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3076 0.5183 2.5707 2.9304

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0195 -100.0049 -101.1891 -1.1935 -4.4157 1.1088

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