GENERAL INFO

Title: 000125522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 19 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: -634.915425025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9855 0.8852 -0.3328 2.1992

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7796 -87.2241 -81.7405 5.0760 -2.4512 2.4115

JOB |

Energies

Energy Value Units
SCF Done: -634.915439272 Eh
Zero-point correction 0.284848 Eh
Thermal correction to Energy 0.299249 Eh
Thermal correction to Enthalpy 0.300193 Eh
Thermal correction to Gibbs Free Energy 0.243736 Eh
Sum of electronic and zero-point Energies -634.630592 Eh
Sum of electronic and thermal Energies -634.616190 Eh
Sum of electronic and thermal Enthalpies -634.615246 Eh
Sum of electronic and thermal Free Energies -634.671704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9771 0.9096 0.3175 2.1993

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8257 -87.5426 -81.6390 -5.3546 -2.3419 -2.3298

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