GENERAL INFO

Title: 000200895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119871
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 N 1 O 3
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: -863.837143220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.8930 -0.4927 -0.8527 11.9337

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8385 -98.6535 -87.4908 11.6150 -5.8229 -2.7203

JOB |

Energies

Energy Value Units
SCF Done: -863.837133199 Eh
Zero-point correction 0.352069 Eh
Thermal correction to Energy 0.369729 Eh
Thermal correction to Enthalpy 0.370674 Eh
Thermal correction to Gibbs Free Energy 0.305880 Eh
Sum of electronic and zero-point Energies -863.485064 Eh
Sum of electronic and thermal Energies -863.467404 Eh
Sum of electronic and thermal Enthalpies -863.466460 Eh
Sum of electronic and thermal Free Energies -863.531253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1107 2.3706 2.0469 10.5848

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7366 -88.2848 -102.2840 2.3676 -1.2242 -0.1194

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