GENERAL INFO

Title: 000126991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -598.443020484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4084 -1.7954 0.9130 10.6015

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.9626 -71.3756 -72.3995 -9.8552 2.8647 1.8005

JOB |

Energies

Energy Value Units
SCF Done: -598.443024764 Eh
Zero-point correction 0.313411 Eh
Thermal correction to Energy 0.329569 Eh
Thermal correction to Enthalpy 0.330514 Eh
Thermal correction to Gibbs Free Energy 0.268349 Eh
Sum of electronic and zero-point Energies -598.129614 Eh
Sum of electronic and thermal Energies -598.113455 Eh
Sum of electronic and thermal Enthalpies -598.112511 Eh
Sum of electronic and thermal Free Energies -598.174676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9877 -1.7271 0.7423 10.1630

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.8152 -71.2893 -72.5285 -10.1333 3.4267 1.8852

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