GENERAL INFO

Title: 000054482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 N 2 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: -918.770977667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0032 4.3117 1.9386 4.7274

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4295 -111.2759 -122.1078 3.5932 1.4716 3.9644

JOB |

Energies

Energy Value Units
SCF Done: -918.770914495 Eh
Zero-point correction 0.351490 Eh
Thermal correction to Energy 0.370362 Eh
Thermal correction to Enthalpy 0.371306 Eh
Thermal correction to Gibbs Free Energy 0.302236 Eh
Sum of electronic and zero-point Energies -918.419424 Eh
Sum of electronic and thermal Energies -918.400553 Eh
Sum of electronic and thermal Enthalpies -918.399608 Eh
Sum of electronic and thermal Free Energies -918.468678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1773 4.4048 1.7081 4.7278

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7942 -111.0174 -122.5641 4.8317 1.3151 3.2398

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