GENERAL INFO

Title: 000087767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 N 1 O 1
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: -676.358105040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5856 -0.2781 -0.3136 0.7201

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7108 -88.0100 -101.9525 -0.6204 6.6444 -4.7752

JOB |

Energies

Energy Value Units
SCF Done: -676.358126309 Eh
Zero-point correction 0.340964 Eh
Thermal correction to Energy 0.359762 Eh
Thermal correction to Enthalpy 0.360707 Eh
Thermal correction to Gibbs Free Energy 0.289835 Eh
Sum of electronic and zero-point Energies -676.017162 Eh
Sum of electronic and thermal Energies -675.998364 Eh
Sum of electronic and thermal Enthalpies -675.997420 Eh
Sum of electronic and thermal Free Energies -676.068291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5863 0.3136 -0.2758 0.7198

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4407 -89.4325 -100.5607 0.2721 -6.7048 6.3846

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