GENERAL INFO

Title: 000200240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120275
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: -633.739871935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2406 0.5666 2.2818 2.3634

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4571 -79.2411 -94.8933 7.8261 13.5280 -5.0460

JOB |

Energies

Energy Value Units
SCF Done: -633.740048901 Eh
Zero-point correction 0.261250 Eh
Thermal correction to Energy 0.275661 Eh
Thermal correction to Enthalpy 0.276605 Eh
Thermal correction to Gibbs Free Energy 0.219948 Eh
Sum of electronic and zero-point Energies -633.478799 Eh
Sum of electronic and thermal Energies -633.464388 Eh
Sum of electronic and thermal Enthalpies -633.463444 Eh
Sum of electronic and thermal Free Energies -633.520101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3154 0.3104 -2.3212 2.3631

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5412 -81.3639 -95.7647 -7.4039 13.0479 6.4909

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