GENERAL INFO

Title: 000222008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130286
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: -750.316933763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6336 2.9635 -4.2817 5.4575

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7436 -109.4445 -99.6483 0.8887 -1.3092 0.3517

JOB |

Energies

Energy Value Units
SCF Done: -750.316899857 Eh
Zero-point correction 0.322907 Eh
Thermal correction to Energy 0.341833 Eh
Thermal correction to Enthalpy 0.342777 Eh
Thermal correction to Gibbs Free Energy 0.273367 Eh
Sum of electronic and zero-point Energies -749.993993 Eh
Sum of electronic and thermal Energies -749.975067 Eh
Sum of electronic and thermal Enthalpies -749.974123 Eh
Sum of electronic and thermal Free Energies -750.043533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6935 -0.4338 -5.1701 5.4577

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4270 -105.0669 -104.8636 0.0150 -1.7648 4.9876

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