GENERAL INFO

Title: 000034375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21290
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 25 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: -677.525744947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6072 2.6161 0.1410 2.6893

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2360 -110.9226 -95.9632 6.1382 -2.2672 1.7792

JOB |

Energies

Energy Value Units
SCF Done: -677.525721179 Eh
Zero-point correction 0.363712 Eh
Thermal correction to Energy 0.382033 Eh
Thermal correction to Enthalpy 0.382977 Eh
Thermal correction to Gibbs Free Energy 0.316924 Eh
Sum of electronic and zero-point Energies -677.162009 Eh
Sum of electronic and thermal Energies -677.143689 Eh
Sum of electronic and thermal Enthalpies -677.142744 Eh
Sum of electronic and thermal Free Energies -677.208797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5945 -2.6224 -0.0371 2.6892

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2617 -110.9056 -96.1250 -6.1516 2.4997 2.3860

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