GENERAL INFO

Title: 000184155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 N 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: -678.443819760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6937 -4.5351 -0.5938 4.6261

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2417 -122.1737 -102.9906 4.9953 -1.2388 -1.0454

JOB |

Energies

Energy Value Units
SCF Done: -678.443961239 Eh
Zero-point correction 0.371763 Eh
Thermal correction to Energy 0.389552 Eh
Thermal correction to Enthalpy 0.390497 Eh
Thermal correction to Gibbs Free Energy 0.327626 Eh
Sum of electronic and zero-point Energies -678.072198 Eh
Sum of electronic and thermal Energies -678.054409 Eh
Sum of electronic and thermal Enthalpies -678.053465 Eh
Sum of electronic and thermal Free Energies -678.116335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6416 -4.4635 1.0330 4.6262

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1915 -122.7641 -103.4341 -4.8677 -0.7725 3.2993

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