GENERAL INFO

Title: 000122359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92011
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -714.367774521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0116 0.3076 -0.2214 0.3792

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9537 -105.1832 -104.6160 -2.3263 2.6143 -1.3401

JOB |

Energies

Energy Value Units
SCF Done: -714.367818407 Eh
Zero-point correction 0.348217 Eh
Thermal correction to Energy 0.365890 Eh
Thermal correction to Enthalpy 0.366834 Eh
Thermal correction to Gibbs Free Energy 0.302766 Eh
Sum of electronic and zero-point Energies -714.019601 Eh
Sum of electronic and thermal Energies -714.001929 Eh
Sum of electronic and thermal Enthalpies -714.000984 Eh
Sum of electronic and thermal Free Energies -714.065052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0094 -0.3395 -0.1693 0.3795

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3628 -104.1933 -105.1806 -4.2340 -1.4810 1.3884

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