GENERAL INFO

Title: 000057533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35890
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: -788.332930043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3027 -0.0001 0.1177 3.3048

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7434 -96.1920 -111.6137 0.0188 2.5171 2.0410

JOB |

Energies

Energy Value Units
SCF Done: -788.332978826 Eh
Zero-point correction 0.332638 Eh
Thermal correction to Energy 0.349488 Eh
Thermal correction to Enthalpy 0.350432 Eh
Thermal correction to Gibbs Free Energy 0.288160 Eh
Sum of electronic and zero-point Energies -788.000341 Eh
Sum of electronic and thermal Energies -787.983491 Eh
Sum of electronic and thermal Enthalpies -787.982547 Eh
Sum of electronic and thermal Free Energies -788.044819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3020 0.0723 0.1168 3.3049

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8401 -96.1625 -111.6544 0.5144 2.5649 1.8146

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