GENERAL INFO

Title: 000102884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83996
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: -557.634720668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8310 1.6515 0.7356 2.5732

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6544 -75.4954 -74.9504 1.9105 2.7799 0.9699

JOB |

Energies

Energy Value Units
SCF Done: -557.634740379 Eh
Zero-point correction 0.250033 Eh
Thermal correction to Energy 0.263855 Eh
Thermal correction to Enthalpy 0.264799 Eh
Thermal correction to Gibbs Free Energy 0.208881 Eh
Sum of electronic and zero-point Energies -557.384707 Eh
Sum of electronic and thermal Energies -557.370885 Eh
Sum of electronic and thermal Enthalpies -557.369941 Eh
Sum of electronic and thermal Free Energies -557.425860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8554 1.6894 0.5694 2.5731

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9256 -75.4550 -74.6967 1.9923 2.9158 1.1783

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