GENERAL INFO

Title: 000127170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -688.459643736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1889 5.0442 -1.1073 6.6496

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1656 -66.1915 -79.1067 11.4433 -1.7820 6.0560

JOB |

Energies

Energy Value Units
SCF Done: -688.459550443 Eh
Zero-point correction 0.284592 Eh
Thermal correction to Energy 0.301063 Eh
Thermal correction to Enthalpy 0.302007 Eh
Thermal correction to Gibbs Free Energy 0.240536 Eh
Sum of electronic and zero-point Energies -688.174958 Eh
Sum of electronic and thermal Energies -688.158487 Eh
Sum of electronic and thermal Enthalpies -688.157543 Eh
Sum of electronic and thermal Free Energies -688.219014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6138 -5.0944 -1.2333 5.8571

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4894 -61.8979 -80.1424 12.7445 4.2965 -4.2531

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