GENERAL INFO

Title: 000201860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 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: -675.139405439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8141 3.6933 -0.2106 3.7878

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5399 -111.2987 -90.6360 -3.3340 0.1275 2.3764

JOB |

Energies

Energy Value Units
SCF Done: -675.139320017 Eh
Zero-point correction 0.323310 Eh
Thermal correction to Energy 0.338383 Eh
Thermal correction to Enthalpy 0.339327 Eh
Thermal correction to Gibbs Free Energy 0.279857 Eh
Sum of electronic and zero-point Energies -674.816010 Eh
Sum of electronic and thermal Energies -674.800937 Eh
Sum of electronic and thermal Enthalpies -674.799993 Eh
Sum of electronic and thermal Free Energies -674.859463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5668 0.8209 -3.6545 3.7882

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3468 -90.8336 -110.4672 -0.9358 4.0150 3.1288

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