GENERAL INFO

Title: 000044335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 21 N 1 O 1
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: -560.959862386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8733 0.0822 -1.0360 3.0555

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8869 -79.7513 -78.5177 -0.6837 3.3759 1.1183

JOB |

Energies

Energy Value Units
SCF Done: -560.959846764 Eh
Zero-point correction 0.304901 Eh
Thermal correction to Energy 0.318723 Eh
Thermal correction to Enthalpy 0.319667 Eh
Thermal correction to Gibbs Free Energy 0.264014 Eh
Sum of electronic and zero-point Energies -560.654946 Eh
Sum of electronic and thermal Energies -560.641124 Eh
Sum of electronic and thermal Enthalpies -560.640179 Eh
Sum of electronic and thermal Free Energies -560.695833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8526 0.0967 -1.0908 3.0556

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6045 -79.7412 -78.7659 -0.6964 3.8953 1.1341

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