GENERAL INFO

Title: 000115768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 N 1 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: -753.632032695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8255 -0.4030 -0.2282 0.9465

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0435 -104.4142 -111.3509 -8.5478 -3.1004 3.1957

JOB |

Energies

Energy Value Units
SCF Done: -753.632037050 Eh
Zero-point correction 0.375567 Eh
Thermal correction to Energy 0.394037 Eh
Thermal correction to Enthalpy 0.394981 Eh
Thermal correction to Gibbs Free Energy 0.328762 Eh
Sum of electronic and zero-point Energies -753.256470 Eh
Sum of electronic and thermal Energies -753.238000 Eh
Sum of electronic and thermal Enthalpies -753.237056 Eh
Sum of electronic and thermal Free Energies -753.303275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8516 -0.3640 -0.1945 0.9463

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2967 -102.9581 -111.6404 -8.5170 -2.5334 3.0454

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