GENERAL INFO

Title: 000216515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126428
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: -634.905136625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5001 -2.7958 -0.0608 3.1734

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6029 -91.7862 -80.3914 10.1131 -3.6033 -2.7027

JOB |

Energies

Energy Value Units
SCF Done: -634.905128664 Eh
Zero-point correction 0.287844 Eh
Thermal correction to Energy 0.301410 Eh
Thermal correction to Enthalpy 0.302354 Eh
Thermal correction to Gibbs Free Energy 0.246487 Eh
Sum of electronic and zero-point Energies -634.617284 Eh
Sum of electronic and thermal Energies -634.603719 Eh
Sum of electronic and thermal Enthalpies -634.602775 Eh
Sum of electronic and thermal Free Energies -634.658641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5268 -2.7816 0.0465 3.1734

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3868 -92.3038 -80.1406 10.0562 -3.7779 -2.4206

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