GENERAL INFO

Title: 000033006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 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: -596.905150528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2576 2.3235 -0.9622 3.3795

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4884 -85.0896 -80.1008 -2.4143 -2.3590 -4.2245

JOB |

Energies

Energy Value Units
SCF Done: -596.905152261 Eh
Zero-point correction 0.276844 Eh
Thermal correction to Energy 0.292887 Eh
Thermal correction to Enthalpy 0.293831 Eh
Thermal correction to Gibbs Free Energy 0.231741 Eh
Sum of electronic and zero-point Energies -596.628308 Eh
Sum of electronic and thermal Energies -596.612265 Eh
Sum of electronic and thermal Enthalpies -596.611321 Eh
Sum of electronic and thermal Free Energies -596.673411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2242 2.3910 0.8700 3.3795

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0473 -84.8575 -80.4253 1.9227 -2.5829 4.3864

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