GENERAL INFO

Title: 000115909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 24 N 3 O 2
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: -747.039332667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.9954 0.3639 1.5709 14.0880

Quadrupole moment

XX YY ZZ XY XZ YZ
7.0565 -86.7961 -90.5337 -4.2213 -2.4869 -1.5071

JOB |

Energies

Energy Value Units
SCF Done: -747.039297146 Eh
Zero-point correction 0.355164 Eh
Thermal correction to Energy 0.373132 Eh
Thermal correction to Enthalpy 0.374076 Eh
Thermal correction to Gibbs Free Energy 0.308194 Eh
Sum of electronic and zero-point Energies -746.684133 Eh
Sum of electronic and thermal Energies -746.666165 Eh
Sum of electronic and thermal Enthalpies -746.665221 Eh
Sum of electronic and thermal Free Energies -746.731103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.1582 0.6086 -1.2789 13.2342

Quadrupole moment

XX YY ZZ XY XZ YZ
1.9839 -86.3781 -90.7389 8.5149 3.5101 -1.5805

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