GENERAL INFO

Title: 000023668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 31 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: -908.457782754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2914 2.0557 -0.5871 3.9248

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1192 -130.1940 -129.1581 -3.4461 1.6719 2.7928

JOB |

Energies

Energy Value Units
SCF Done: -908.457732311 Eh
Zero-point correction 0.455757 Eh
Thermal correction to Energy 0.479694 Eh
Thermal correction to Enthalpy 0.480638 Eh
Thermal correction to Gibbs Free Energy 0.401793 Eh
Sum of electronic and zero-point Energies -908.001975 Eh
Sum of electronic and thermal Energies -907.978039 Eh
Sum of electronic and thermal Enthalpies -907.977095 Eh
Sum of electronic and thermal Free Energies -908.055939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2941 -1.3768 -1.6288 3.9242

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9276 -127.3000 -131.6650 -2.0369 -2.8928 -1.0294

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