GENERAL INFO

Title: 000088183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56682
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: -596.876383020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2680 -1.5796 0.5477 1.6933

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2482 -84.9276 -79.8292 -4.0075 -1.3778 -0.4360

JOB |

Energies

Energy Value Units
SCF Done: -596.876451376 Eh
Zero-point correction 0.279908 Eh
Thermal correction to Energy 0.294346 Eh
Thermal correction to Enthalpy 0.295291 Eh
Thermal correction to Gibbs Free Energy 0.236698 Eh
Sum of electronic and zero-point Energies -596.596543 Eh
Sum of electronic and thermal Energies -596.582105 Eh
Sum of electronic and thermal Enthalpies -596.581161 Eh
Sum of electronic and thermal Free Energies -596.639753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2568 1.6168 0.4325 1.6932

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2364 -84.8894 -79.9539 -3.8698 1.4624 0.8965

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