GENERAL INFO

Title: 000280679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176435
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: -634.918206483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8792 -3.2790 -3.8121 5.7943

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4107 -88.1106 -90.8937 3.6211 3.0738 -7.8586

JOB |

Energies

Energy Value Units
SCF Done: -634.918157408 Eh
Zero-point correction 0.280202 Eh
Thermal correction to Energy 0.297827 Eh
Thermal correction to Enthalpy 0.298772 Eh
Thermal correction to Gibbs Free Energy 0.234281 Eh
Sum of electronic and zero-point Energies -634.637956 Eh
Sum of electronic and thermal Energies -634.620330 Eh
Sum of electronic and thermal Enthalpies -634.619386 Eh
Sum of electronic and thermal Free Energies -634.683876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9417 -2.9302 -4.6066 5.7946

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3631 -86.2892 -95.9734 1.3275 1.8532 -8.0252

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