GENERAL INFO

Title: 000143371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 19 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -559.797720160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9261 6.0593 -0.4757 7.2358

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6817 -93.6832 -80.9501 -7.4585 0.8498 -0.2877

JOB |

Energies

Energy Value Units
SCF Done: -559.797711152 Eh
Zero-point correction 0.279571 Eh
Thermal correction to Energy 0.294383 Eh
Thermal correction to Enthalpy 0.295327 Eh
Thermal correction to Gibbs Free Energy 0.238003 Eh
Sum of electronic and zero-point Energies -559.518140 Eh
Sum of electronic and thermal Energies -559.503329 Eh
Sum of electronic and thermal Enthalpies -559.502384 Eh
Sum of electronic and thermal Free Energies -559.559708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8807 -6.0838 -0.5331 7.2358

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8990 -94.2675 -80.9550 -7.7137 -0.8413 0.1649

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