GENERAL INFO

Title: 000051392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 36 N 2 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: -852.964697037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2702 -0.6381 -4.1052 4.3443

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6703 -128.5637 -132.7191 -5.3578 -17.7677 -3.1452

JOB |

Energies

Energy Value Units
SCF Done: -852.964712206 Eh
Zero-point correction 0.507509 Eh
Thermal correction to Energy 0.533836 Eh
Thermal correction to Enthalpy 0.534780 Eh
Thermal correction to Gibbs Free Energy 0.446644 Eh
Sum of electronic and zero-point Energies -852.457203 Eh
Sum of electronic and thermal Energies -852.430877 Eh
Sum of electronic and thermal Enthalpies -852.429932 Eh
Sum of electronic and thermal Free Energies -852.518068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2426 0.4695 -4.1362 4.3442

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6712 -128.3421 -133.4389 -4.6919 18.4213 3.1403

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