GENERAL INFO

Title: 000125800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 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: -827.587091175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3457 0.1052 1.1867 1.2405

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4415 -103.2338 -117.8499 -2.2079 6.3265 4.4496

JOB |

Energies

Energy Value Units
SCF Done: -827.587097686 Eh
Zero-point correction 0.360441 Eh
Thermal correction to Energy 0.378807 Eh
Thermal correction to Enthalpy 0.379751 Eh
Thermal correction to Gibbs Free Energy 0.314304 Eh
Sum of electronic and zero-point Energies -827.226657 Eh
Sum of electronic and thermal Energies -827.208291 Eh
Sum of electronic and thermal Enthalpies -827.207347 Eh
Sum of electronic and thermal Free Energies -827.272793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3514 -0.0082 1.1889 1.2398

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5299 -104.0216 -117.0949 -2.5497 -6.0505 -5.5044

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