GENERAL INFO

Title: 000192897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 N 1 O 2
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: -788.343608200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8842 1.6176 -1.1629 2.7421

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4817 -113.6694 -101.2360 -3.0019 1.4737 -3.8623

JOB |

Energies

Energy Value Units
SCF Done: -788.343598433 Eh
Zero-point correction 0.327799 Eh
Thermal correction to Energy 0.347237 Eh
Thermal correction to Enthalpy 0.348181 Eh
Thermal correction to Gibbs Free Energy 0.278403 Eh
Sum of electronic and zero-point Energies -788.015800 Eh
Sum of electronic and thermal Energies -787.996361 Eh
Sum of electronic and thermal Enthalpies -787.995417 Eh
Sum of electronic and thermal Free Energies -788.065196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8928 1.8570 -0.7000 2.7425

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2867 -102.9260 -112.4806 2.4607 -0.3301 6.2421

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