GENERAL INFO

Title: 000028492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23027
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -676.696860436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.5718 0.0155 2.7821 15.8184

Quadrupole moment

XX YY ZZ XY XZ YZ
-3.9625 -82.7368 -94.3948 -0.0277 -4.3111 -0.0506

JOB |

Energies

Energy Value Units
SCF Done: -676.696862519 Eh
Zero-point correction 0.352950 Eh
Thermal correction to Energy 0.371576 Eh
Thermal correction to Enthalpy 0.372520 Eh
Thermal correction to Gibbs Free Energy 0.304483 Eh
Sum of electronic and zero-point Energies -676.343912 Eh
Sum of electronic and thermal Energies -676.325287 Eh
Sum of electronic and thermal Enthalpies -676.324342 Eh
Sum of electronic and thermal Free Energies -676.392379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.7493 -0.0020 2.3905 14.9418

Quadrupole moment

XX YY ZZ XY XZ YZ
-9.2608 -82.7366 -94.7104 -0.0014 -2.1853 -0.0005

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