GENERAL INFO

Title: 000193946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22NO2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -750.661665539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.3338 2.8657 0.9272 18.5796

Quadrupole moment

XX YY ZZ XY XZ YZ
17.0311 -96.8053 -88.7260 9.3933 5.6312 0.2518

JOB |

Energies

Energy Value Units
SCF Done: -750.661639548 Eh
Zero-point correction 0.338166 Eh
Thermal correction to Energy 0.356294 Eh
Thermal correction to Enthalpy 0.357239 Eh
Thermal correction to Gibbs Free Energy 0.289182 Eh
Sum of electronic and zero-point Energies -750.323474 Eh
Sum of electronic and thermal Energies -750.305345 Eh
Sum of electronic and thermal Enthalpies -750.304401 Eh
Sum of electronic and thermal Free Energies -750.372457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.4081 0.9548 1.8096 16.5351

Quadrupole moment

XX YY ZZ XY XZ YZ
2.9750 -90.8227 -95.5988 -1.8517 -2.7566 -3.4449

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