GENERAL INFO

Title: 000096169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64527
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: -557.642708325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6033 2.2558 1.9045 3.3595

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4688 -77.2214 -78.3282 -7.7245 9.1217 2.9180

JOB |

Energies

Energy Value Units
SCF Done: -557.642739477 Eh
Zero-point correction 0.248178 Eh
Thermal correction to Energy 0.263205 Eh
Thermal correction to Enthalpy 0.264149 Eh
Thermal correction to Gibbs Free Energy 0.204436 Eh
Sum of electronic and zero-point Energies -557.394561 Eh
Sum of electronic and thermal Energies -557.379535 Eh
Sum of electronic and thermal Enthalpies -557.378591 Eh
Sum of electronic and thermal Free Energies -557.438303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8310 2.3974 -1.4782 3.3594

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2087 -76.8806 -78.4291 5.1987 10.2431 -3.6274

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