GENERAL INFO

Title: 000059824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37498
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: -633.714359765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1667 -1.8834 1.3908 2.3472

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9851 -77.3501 -89.6449 4.7726 -0.3198 2.2286

JOB |

Energies

Energy Value Units
SCF Done: -633.714417497 Eh
Zero-point correction 0.260887 Eh
Thermal correction to Energy 0.276874 Eh
Thermal correction to Enthalpy 0.277818 Eh
Thermal correction to Gibbs Free Energy 0.216926 Eh
Sum of electronic and zero-point Energies -633.453531 Eh
Sum of electronic and thermal Energies -633.437544 Eh
Sum of electronic and thermal Enthalpies -633.436599 Eh
Sum of electronic and thermal Free Energies -633.497491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0738 -1.9410 1.3181 2.3474

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5448 -77.9062 -89.3478 4.1803 -0.1566 2.5703

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