GENERAL INFO

Title: 000183385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 25 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: -865.916965867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3391 3.4955 1.8055 5.1603

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0899 -116.4744 -113.2537 -10.7031 -3.4327 -5.2198

JOB |

Energies

Energy Value Units
SCF Done: -865.916838825 Eh
Zero-point correction 0.379089 Eh
Thermal correction to Energy 0.399315 Eh
Thermal correction to Enthalpy 0.400260 Eh
Thermal correction to Gibbs Free Energy 0.330639 Eh
Sum of electronic and zero-point Energies -865.537750 Eh
Sum of electronic and thermal Energies -865.517523 Eh
Sum of electronic and thermal Enthalpies -865.516579 Eh
Sum of electronic and thermal Free Energies -865.586200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5342 3.4717 1.4431 5.1601

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2308 -116.3875 -111.9515 -9.9347 -2.0924 -4.3823

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