GENERAL INFO

Title: 000137332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71080
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 N 1 O 2
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: -788.344684168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0017 -0.3075 0.3487 4.0286

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2656 -93.0916 -111.7537 5.3955 3.5006 1.3725

JOB |

Energies

Energy Value Units
SCF Done: -788.344684996 Eh
Zero-point correction 0.332318 Eh
Thermal correction to Energy 0.349297 Eh
Thermal correction to Enthalpy 0.350241 Eh
Thermal correction to Gibbs Free Energy 0.288246 Eh
Sum of electronic and zero-point Energies -788.012367 Eh
Sum of electronic and thermal Energies -787.995388 Eh
Sum of electronic and thermal Enthalpies -787.994444 Eh
Sum of electronic and thermal Free Energies -788.056439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9970 0.3531 0.3596 4.0286

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1394 -93.2036 -111.7807 5.8612 -3.3170 -1.1467

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