GENERAL INFO

Title: 000058073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 N 2 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: -843.643540233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4063 1.4192 0.3385 1.5145

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7025 -109.9328 -112.6362 0.7389 4.1840 -4.5260

JOB |

Energies

Energy Value Units
SCF Done: -843.643503470 Eh
Zero-point correction 0.347533 Eh
Thermal correction to Energy 0.365586 Eh
Thermal correction to Enthalpy 0.366531 Eh
Thermal correction to Gibbs Free Energy 0.297180 Eh
Sum of electronic and zero-point Energies -843.295970 Eh
Sum of electronic and thermal Energies -843.277917 Eh
Sum of electronic and thermal Enthalpies -843.276973 Eh
Sum of electronic and thermal Free Energies -843.346324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4096 -0.7208 -1.2676 1.5146

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0964 -107.0312 -115.6487 2.8018 -3.9995 1.3003

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