GENERAL INFO

Title: 000035783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 34 N 2 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: -926.896000349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9323 0.0997 -1.9123 2.1298

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4172 -124.1094 -138.8134 2.9822 9.7660 -0.8846

JOB |

Energies

Energy Value Units
SCF Done: -926.895991368 Eh
Zero-point correction 0.490378 Eh
Thermal correction to Energy 0.515572 Eh
Thermal correction to Enthalpy 0.516516 Eh
Thermal correction to Gibbs Free Energy 0.433981 Eh
Sum of electronic and zero-point Energies -926.405614 Eh
Sum of electronic and thermal Energies -926.380419 Eh
Sum of electronic and thermal Enthalpies -926.379475 Eh
Sum of electronic and thermal Free Energies -926.462010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9081 -0.1129 -1.9232 2.1298

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2998 -123.9978 -139.0379 2.9271 -9.6668 0.8393

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