GENERAL INFO

Title: 000201514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -559.822330111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3726 -2.2347 -1.3382 5.0896

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9306 -80.0301 -79.6927 10.9962 4.5190 -2.4729

JOB |

Energies

Energy Value Units
SCF Done: -559.822262182 Eh
Zero-point correction 0.283868 Eh
Thermal correction to Energy 0.296578 Eh
Thermal correction to Enthalpy 0.297522 Eh
Thermal correction to Gibbs Free Energy 0.245432 Eh
Sum of electronic and zero-point Energies -559.538394 Eh
Sum of electronic and thermal Energies -559.525684 Eh
Sum of electronic and thermal Enthalpies -559.524740 Eh
Sum of electronic and thermal Free Energies -559.576830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3488 -2.3485 1.2146 5.0895

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3374 -80.5459 -79.4730 -11.5777 4.0721 2.5927

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