GENERAL INFO

Title: 000200881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119883
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: -825.395958746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0736 1.2470 0.5354 1.3591

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6984 -94.1538 -106.8035 4.3438 -4.8965 -8.0070

JOB |

Energies

Energy Value Units
SCF Done: -825.395931029 Eh
Zero-point correction 0.328734 Eh
Thermal correction to Energy 0.347307 Eh
Thermal correction to Enthalpy 0.348251 Eh
Thermal correction to Gibbs Free Energy 0.279562 Eh
Sum of electronic and zero-point Energies -825.067197 Eh
Sum of electronic and thermal Energies -825.048624 Eh
Sum of electronic and thermal Enthalpies -825.047680 Eh
Sum of electronic and thermal Free Energies -825.116369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1337 0.9017 -1.0079 1.3590

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5412 -90.3822 -110.8707 -6.2188 -2.3243 -0.0070

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