GENERAL INFO

Title: 000202123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 N 2 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: -731.616398717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0559 1.1573 -0.2781 3.2795

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2883 -110.9205 -105.2018 -1.8749 3.8205 -5.2212

JOB |

Energies

Energy Value Units
SCF Done: -731.616237445 Eh
Zero-point correction 0.357923 Eh
Thermal correction to Energy 0.377677 Eh
Thermal correction to Enthalpy 0.378621 Eh
Thermal correction to Gibbs Free Energy 0.305914 Eh
Sum of electronic and zero-point Energies -731.258314 Eh
Sum of electronic and thermal Energies -731.238560 Eh
Sum of electronic and thermal Enthalpies -731.237616 Eh
Sum of electronic and thermal Free Energies -731.310323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1405 -0.9370 0.1171 3.2794

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0887 -106.5007 -109.1523 -4.2087 -2.0906 6.1813

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