GENERAL INFO

Title: 000209490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 N 3 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: -709.915432481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.2372 -1.0488 -1.7283 12.4031

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1949 -66.9701 -97.0964 4.4513 5.1892 -1.7044

JOB |

Energies

Energy Value Units
SCF Done: -709.915407536 Eh
Zero-point correction 0.351504 Eh
Thermal correction to Energy 0.371083 Eh
Thermal correction to Enthalpy 0.372027 Eh
Thermal correction to Gibbs Free Energy 0.300016 Eh
Sum of electronic and zero-point Energies -709.563904 Eh
Sum of electronic and thermal Energies -709.544325 Eh
Sum of electronic and thermal Enthalpies -709.543380 Eh
Sum of electronic and thermal Free Energies -709.615392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.1899 1.0344 1.7362 13.3438

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.1878 -66.8031 -97.2287 -4.4287 -5.6551 0.8405

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