GENERAL INFO

Title: 000139999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 N 1 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -557.646671254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9993 -0.4361 -2.8888 3.5401

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5468 -75.5045 -74.8665 -2.4878 7.2477 1.9935

JOB |

Energies

Energy Value Units
SCF Done: -557.646641207 Eh
Zero-point correction 0.252277 Eh
Thermal correction to Energy 0.265466 Eh
Thermal correction to Enthalpy 0.266410 Eh
Thermal correction to Gibbs Free Energy 0.210962 Eh
Sum of electronic and zero-point Energies -557.394365 Eh
Sum of electronic and thermal Energies -557.381176 Eh
Sum of electronic and thermal Enthalpies -557.380231 Eh
Sum of electronic and thermal Free Energies -557.435679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8653 -1.2059 -2.7565 3.5400

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8152 -74.6187 -76.4367 -0.5954 7.0650 1.5704

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