GENERAL INFO

Title: 000191960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 23 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: -599.252697930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9955 -1.3551 0.7810 3.3792

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7228 -80.2373 -82.8471 7.4754 2.0902 -0.5728

JOB |

Energies

Energy Value Units
SCF Done: -599.252717530 Eh
Zero-point correction 0.322822 Eh
Thermal correction to Energy 0.340008 Eh
Thermal correction to Enthalpy 0.340952 Eh
Thermal correction to Gibbs Free Energy 0.276510 Eh
Sum of electronic and zero-point Energies -598.929896 Eh
Sum of electronic and thermal Energies -598.912710 Eh
Sum of electronic and thermal Enthalpies -598.911766 Eh
Sum of electronic and thermal Free Energies -598.976208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9832 0.8076 1.3667 3.3792

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2933 -81.4831 -81.7136 7.6181 1.9631 1.3912

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