GENERAL INFO

Title: 000040716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27869
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -600.524892170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9390 1.0229 -0.5413 6.0507

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3303 -78.0239 -72.9058 2.1849 -4.6004 -0.4845

JOB |

Energies

Energy Value Units
SCF Done: -600.524768140 Eh
Zero-point correction 0.342414 Eh
Thermal correction to Energy 0.360541 Eh
Thermal correction to Enthalpy 0.361485 Eh
Thermal correction to Gibbs Free Energy 0.295856 Eh
Sum of electronic and zero-point Energies -600.182354 Eh
Sum of electronic and thermal Energies -600.164227 Eh
Sum of electronic and thermal Enthalpies -600.163283 Eh
Sum of electronic and thermal Free Energies -600.228912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2699 0.8863 -0.9254 5.4234

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5026 -77.6257 -73.6357 2.8478 -3.4563 0.3622

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