GENERAL INFO

Title: 000058418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35461
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: -843.644032338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6375 1.2135 -1.4415 1.9892

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6629 -118.1309 -108.2611 -1.8282 0.6463 2.1173

JOB |

Energies

Energy Value Units
SCF Done: -843.643866989 Eh
Zero-point correction 0.349531 Eh
Thermal correction to Energy 0.366344 Eh
Thermal correction to Enthalpy 0.367288 Eh
Thermal correction to Gibbs Free Energy 0.302676 Eh
Sum of electronic and zero-point Energies -843.294336 Eh
Sum of electronic and thermal Energies -843.277523 Eh
Sum of electronic and thermal Enthalpies -843.276579 Eh
Sum of electronic and thermal Free Energies -843.341191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6643 -1.8298 0.4074 1.9888

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3138 -112.3767 -114.3087 -1.5776 1.3170 5.3991

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