GENERAL INFO

Title: 000208139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 N 1 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: -633.706018426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9746 0.8090 1.6110 3.4782

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1274 -85.2357 -86.8535 2.8501 4.8664 0.4589

JOB |

Energies

Energy Value Units
SCF Done: -633.705958400 Eh
Zero-point correction 0.260117 Eh
Thermal correction to Energy 0.275676 Eh
Thermal correction to Enthalpy 0.276621 Eh
Thermal correction to Gibbs Free Energy 0.215540 Eh
Sum of electronic and zero-point Energies -633.445842 Eh
Sum of electronic and thermal Energies -633.430282 Eh
Sum of electronic and thermal Enthalpies -633.429338 Eh
Sum of electronic and thermal Free Energies -633.490419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9897 -0.2506 -1.7591 3.4779

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5555 -85.7782 -86.3987 -1.6598 -5.3909 1.3893

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