GENERAL INFO

Title: 000121778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -519.533648482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8194 0.9050 1.3924 4.1648

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3933 -65.2833 -70.0603 1.1653 0.8238 -1.2212

JOB |

Energies

Energy Value Units
SCF Done: -519.533652039 Eh
Zero-point correction 0.243974 Eh
Thermal correction to Energy 0.256904 Eh
Thermal correction to Enthalpy 0.257848 Eh
Thermal correction to Gibbs Free Energy 0.204783 Eh
Sum of electronic and zero-point Energies -519.289678 Eh
Sum of electronic and thermal Energies -519.276748 Eh
Sum of electronic and thermal Enthalpies -519.275804 Eh
Sum of electronic and thermal Free Energies -519.328869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8795 -0.9568 1.1759 4.1652

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5566 -65.5881 -69.7021 0.8762 -0.4349 1.7162

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