GENERAL INFO

Title: 000296026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H19NO2
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: -634.936961659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5555 1.5465 0.0376 4.8110

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9089 -86.7022 -85.7705 6.3063 1.6519 -0.5394

JOB |

Energies

Energy Value Units
SCF Done: -634.936977334 Eh
Zero-point correction 0.285745 Eh
Thermal correction to Energy 0.300923 Eh
Thermal correction to Enthalpy 0.301867 Eh
Thermal correction to Gibbs Free Energy 0.242321 Eh
Sum of electronic and zero-point Energies -634.651232 Eh
Sum of electronic and thermal Energies -634.636054 Eh
Sum of electronic and thermal Enthalpies -634.635110 Eh
Sum of electronic and thermal Free Energies -634.694656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4777 -1.7528 -0.1153 4.8099

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1349 -87.3206 -85.6980 5.7197 -0.6921 0.3048

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