GENERAL INFO

Title: 000288946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183730
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: -750.294678324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4872 -0.5312 1.8557 1.9908

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4969 -99.8578 -99.6415 0.1952 -5.3372 -0.7009

JOB |

Energies

Energy Value Units
SCF Done: -750.294638046 Eh
Zero-point correction 0.322562 Eh
Thermal correction to Energy 0.341118 Eh
Thermal correction to Enthalpy 0.342062 Eh
Thermal correction to Gibbs Free Energy 0.273165 Eh
Sum of electronic and zero-point Energies -749.972076 Eh
Sum of electronic and thermal Energies -749.953520 Eh
Sum of electronic and thermal Enthalpies -749.952576 Eh
Sum of electronic and thermal Free Energies -750.021473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1927 -0.8363 -1.7961 1.9906

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9362 -99.8711 -101.4213 -0.7191 -4.5800 -0.0210

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