GENERAL INFO

Title: 000249832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21NO2
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: -788.327659849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4301 1.4125 0.6913 2.1256

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0515 -106.4717 -110.5830 -0.7454 -1.0125 -3.5036

JOB |

Energies

Energy Value Units
SCF Done: -788.327605816 Eh
Zero-point correction 0.328314 Eh
Thermal correction to Energy 0.347697 Eh
Thermal correction to Enthalpy 0.348641 Eh
Thermal correction to Gibbs Free Energy 0.276482 Eh
Sum of electronic and zero-point Energies -787.999292 Eh
Sum of electronic and thermal Energies -787.979909 Eh
Sum of electronic and thermal Enthalpies -787.978965 Eh
Sum of electronic and thermal Free Energies -788.051124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4286 -1.1979 -1.0212 2.1256

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0452 -105.2067 -112.0888 -0.0608 1.1220 -2.1134

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