GENERAL INFO

Title: 000045446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 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: -558.570033387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7527 1.8674 -0.6712 2.6475

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7777 -73.6407 -79.4501 9.5029 -0.4179 -3.5604

JOB |

Energies

Energy Value Units
SCF Done: -558.570010161 Eh
Zero-point correction 0.257973 Eh
Thermal correction to Energy 0.272024 Eh
Thermal correction to Enthalpy 0.272968 Eh
Thermal correction to Gibbs Free Energy 0.215390 Eh
Sum of electronic and zero-point Energies -558.312037 Eh
Sum of electronic and thermal Energies -558.297986 Eh
Sum of electronic and thermal Enthalpies -558.297042 Eh
Sum of electronic and thermal Free Energies -558.354620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6834 2.0376 -0.1525 2.6475

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2895 -72.8965 -80.8659 9.5270 2.0647 -1.6100

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