GENERAL INFO

Title: 000210506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 N 1 O 3
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: -825.378731685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5000 -0.4433 2.2661 3.4032

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1921 -88.5073 -106.9687 -1.1047 -7.6919 -10.5143

JOB |

Energies

Energy Value Units
SCF Done: -825.378766961 Eh
Zero-point correction 0.328830 Eh
Thermal correction to Energy 0.347413 Eh
Thermal correction to Enthalpy 0.348357 Eh
Thermal correction to Gibbs Free Energy 0.279733 Eh
Sum of electronic and zero-point Energies -825.049937 Eh
Sum of electronic and thermal Energies -825.031354 Eh
Sum of electronic and thermal Enthalpies -825.030410 Eh
Sum of electronic and thermal Free Energies -825.099034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5080 0.9839 -2.0789 3.4030

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9818 -85.3818 -109.7182 -1.5487 7.0589 -5.7380

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