GENERAL INFO

Title: 000242285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H21NO2
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: -712.206960739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3510 0.6144 -2.0167 3.1578

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5068 -92.2222 -104.9317 -6.0340 1.1502 -0.7237

JOB |

Energies

Energy Value Units
SCF Done: -712.206971724 Eh
Zero-point correction 0.317987 Eh
Thermal correction to Energy 0.335247 Eh
Thermal correction to Enthalpy 0.336192 Eh
Thermal correction to Gibbs Free Energy 0.270968 Eh
Sum of electronic and zero-point Energies -711.888985 Eh
Sum of electronic and thermal Energies -711.871724 Eh
Sum of electronic and thermal Enthalpies -711.870780 Eh
Sum of electronic and thermal Free Energies -711.936004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9356 0.2032 -2.4870 3.1580

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1959 -94.4055 -103.4440 -3.8249 5.3338 -0.5799

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