GENERAL INFO

Title: 000127066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -671.542455116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1486 -3.6796 -1.5880 4.1690

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7243 -97.4032 -94.3517 4.7208 4.7265 -2.2369

JOB |

Energies

Energy Value Units
SCF Done: -671.542398526 Eh
Zero-point correction 0.336048 Eh
Thermal correction to Energy 0.353451 Eh
Thermal correction to Enthalpy 0.354395 Eh
Thermal correction to Gibbs Free Energy 0.289957 Eh
Sum of electronic and zero-point Energies -671.206351 Eh
Sum of electronic and thermal Energies -671.188947 Eh
Sum of electronic and thermal Enthalpies -671.188003 Eh
Sum of electronic and thermal Free Energies -671.252441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0641 3.9827 -0.6252 4.1695

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4530 -98.8588 -93.4832 5.6308 -3.2176 1.1748

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