GENERAL INFO

Title: 000101834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 36 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -873.197298592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
24.7341 3.4822 1.5595 25.0267

Quadrupole moment

XX YY ZZ XY XZ YZ
37.7052 -107.0486 -123.4627 22.4952 9.6389 -1.9124

JOB |

Energies

Energy Value Units
SCF Done: -873.197225494 Eh
Zero-point correction 0.507986 Eh
Thermal correction to Energy 0.533722 Eh
Thermal correction to Enthalpy 0.534666 Eh
Thermal correction to Gibbs Free Energy 0.448155 Eh
Sum of electronic and zero-point Energies -872.689240 Eh
Sum of electronic and thermal Energies -872.663503 Eh
Sum of electronic and thermal Enthalpies -872.662559 Eh
Sum of electronic and thermal Free Energies -872.749071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
25.0824 -2.7397 -1.8642 25.3003

Quadrupole moment

XX YY ZZ XY XZ YZ
41.4556 -107.6684 -123.7299 -18.3450 -11.7910 -0.4117

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