GENERAL INFO

Title: 000258217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19NO2
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: -711.061187547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4972 4.5871 1.3701 5.0160

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6876 -91.3919 -99.5906 4.0580 3.5969 1.1778

JOB |

Energies

Energy Value Units
SCF Done: -711.061110519 Eh
Zero-point correction 0.296035 Eh
Thermal correction to Energy 0.313298 Eh
Thermal correction to Enthalpy 0.314242 Eh
Thermal correction to Gibbs Free Energy 0.248781 Eh
Sum of electronic and zero-point Energies -710.765075 Eh
Sum of electronic and thermal Energies -710.747813 Eh
Sum of electronic and thermal Enthalpies -710.746869 Eh
Sum of electronic and thermal Free Energies -710.812329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6346 4.7382 -0.1945 5.0160

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4074 -92.1383 -99.8317 -5.6840 1.9457 1.1239

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