GENERAL INFO

Title: 000274847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169547
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: -750.331827488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0602 0.5590 -2.0127 2.3425

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2240 -105.0117 -100.5667 -4.1549 -2.5146 -2.7779

JOB |

Energies

Energy Value Units
SCF Done: -750.331794368 Eh
Zero-point correction 0.323024 Eh
Thermal correction to Energy 0.341544 Eh
Thermal correction to Enthalpy 0.342488 Eh
Thermal correction to Gibbs Free Energy 0.274921 Eh
Sum of electronic and zero-point Energies -750.008771 Eh
Sum of electronic and thermal Energies -749.990251 Eh
Sum of electronic and thermal Enthalpies -749.989307 Eh
Sum of electronic and thermal Free Energies -750.056873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0346 -0.6062 -2.0126 2.3427

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9216 -104.6380 -100.5063 -4.5702 2.9510 2.7344

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