GENERAL INFO

Title: 000256358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162899
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: -750.341787508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3594 1.9112 -0.2948 2.3638

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3423 -97.8271 -106.0334 -0.3978 -0.9293 -0.5940

JOB |

Energies

Energy Value Units
SCF Done: -750.341766550 Eh
Zero-point correction 0.322328 Eh
Thermal correction to Energy 0.341422 Eh
Thermal correction to Enthalpy 0.342366 Eh
Thermal correction to Gibbs Free Energy 0.274044 Eh
Sum of electronic and zero-point Energies -750.019439 Eh
Sum of electronic and thermal Energies -750.000345 Eh
Sum of electronic and thermal Enthalpies -749.999400 Eh
Sum of electronic and thermal Free Energies -750.067722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4161 1.8842 0.1780 2.3637

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5634 -97.3645 -106.1392 0.6115 0.1753 0.2482

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