GENERAL INFO

Title: 000209865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122667
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 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: -713.197175670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1675 0.4867 0.5493 0.7528

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1553 -102.5883 -103.4071 10.5849 -0.1911 1.9125

JOB |

Energies

Energy Value Units
SCF Done: -713.197161337 Eh
Zero-point correction 0.328272 Eh
Thermal correction to Energy 0.343883 Eh
Thermal correction to Enthalpy 0.344827 Eh
Thermal correction to Gibbs Free Energy 0.287285 Eh
Sum of electronic and zero-point Energies -712.868889 Eh
Sum of electronic and thermal Energies -712.853279 Eh
Sum of electronic and thermal Enthalpies -712.852334 Eh
Sum of electronic and thermal Free Energies -712.909876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1807 -0.4655 -0.5635 0.7530

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7448 -102.0932 -103.2944 -10.8427 -0.1346 1.9811

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