GENERAL INFO

Title: 000215968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127086
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H21NO2
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: -750.293161692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5114 -2.1591 -0.3072 2.2400

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4300 -101.7709 -104.5189 -1.6605 0.4570 -1.3261

JOB |

Energies

Energy Value Units
SCF Done: -750.293092878 Eh
Zero-point correction 0.322341 Eh
Thermal correction to Energy 0.340495 Eh
Thermal correction to Enthalpy 0.341440 Eh
Thermal correction to Gibbs Free Energy 0.272959 Eh
Sum of electronic and zero-point Energies -749.970752 Eh
Sum of electronic and thermal Energies -749.952597 Eh
Sum of electronic and thermal Enthalpies -749.951653 Eh
Sum of electronic and thermal Free Energies -750.020134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6085 2.0329 -0.7179 2.2402

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0723 -101.8733 -105.0753 -1.6245 -0.9300 1.0561

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