GENERAL INFO

Title: 000022435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19140
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: -557.536878221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9072 -5.2028 -0.3387 5.2922

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3238 -86.4900 -73.6788 2.1945 0.5460 0.5792

JOB |

Energies

Energy Value Units
SCF Done: -557.536866460 Eh
Zero-point correction 0.247921 Eh
Thermal correction to Energy 0.261693 Eh
Thermal correction to Enthalpy 0.262637 Eh
Thermal correction to Gibbs Free Energy 0.205988 Eh
Sum of electronic and zero-point Energies -557.288945 Eh
Sum of electronic and thermal Energies -557.275173 Eh
Sum of electronic and thermal Enthalpies -557.274229 Eh
Sum of electronic and thermal Free Energies -557.330878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1472 -5.1432 -0.4880 5.2921

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0413 -87.5340 -73.6452 1.5813 0.6570 0.1980

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