GENERAL INFO

Title: 000140565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 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: -521.703443226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2082 -1.3022 2.8450 3.1358

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5446 -73.2981 -79.1950 -0.5001 0.5477 6.0565

JOB |

Energies

Energy Value Units
SCF Done: -521.703438137 Eh
Zero-point correction 0.276476 Eh
Thermal correction to Energy 0.289078 Eh
Thermal correction to Enthalpy 0.290022 Eh
Thermal correction to Gibbs Free Energy 0.238484 Eh
Sum of electronic and zero-point Energies -521.426962 Eh
Sum of electronic and thermal Energies -521.414361 Eh
Sum of electronic and thermal Enthalpies -521.413416 Eh
Sum of electronic and thermal Free Energies -521.464954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1764 1.3230 -2.8376 3.1358

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5364 -73.5322 -79.2183 0.4514 -0.4700 6.2841

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