GENERAL INFO

Title: 000113765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 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: -866.815138848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2229 -0.6165 0.6710 0.9380

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7365 -115.4409 -121.4528 0.0990 -4.1755 1.4631

JOB |

Energies

Energy Value Units
SCF Done: -866.815097595 Eh
Zero-point correction 0.388241 Eh
Thermal correction to Energy 0.407781 Eh
Thermal correction to Enthalpy 0.408725 Eh
Thermal correction to Gibbs Free Energy 0.339884 Eh
Sum of electronic and zero-point Energies -866.426857 Eh
Sum of electronic and thermal Energies -866.407317 Eh
Sum of electronic and thermal Enthalpies -866.406372 Eh
Sum of electronic and thermal Free Energies -866.475214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2032 0.3917 -0.8273 0.9376

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6643 -115.1250 -121.9271 1.1499 3.9204 -0.4392

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