GENERAL INFO

Title: 000207664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 25 N 3 O 1
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: -824.983983666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6933 -1.8603 -1.7838 3.0838

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4067 -109.8152 -122.7286 -2.2607 2.0887 -2.1985

JOB |

Energies

Energy Value Units
SCF Done: -824.983962575 Eh
Zero-point correction 0.378449 Eh
Thermal correction to Energy 0.400666 Eh
Thermal correction to Enthalpy 0.401610 Eh
Thermal correction to Gibbs Free Energy 0.325297 Eh
Sum of electronic and zero-point Energies -824.605514 Eh
Sum of electronic and thermal Energies -824.583297 Eh
Sum of electronic and thermal Enthalpies -824.582353 Eh
Sum of electronic and thermal Free Energies -824.658665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7076 1.8728 -1.7568 3.0838

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6189 -109.6655 -122.6333 -2.1953 -1.2577 2.3091

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