GENERAL INFO

Title: 000064214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 29 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -848.598779706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.6629 3.4329 0.7709 13.1426

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.8334 -110.0942 -111.9140 -4.8248 1.9232 -1.4738

JOB |

Energies

Energy Value Units
SCF Done: -848.598411479 Eh
Zero-point correction 0.442142 Eh
Thermal correction to Energy 0.460141 Eh
Thermal correction to Enthalpy 0.461086 Eh
Thermal correction to Gibbs Free Energy 0.395954 Eh
Sum of electronic and zero-point Energies -848.156270 Eh
Sum of electronic and thermal Energies -848.138270 Eh
Sum of electronic and thermal Enthalpies -848.137326 Eh
Sum of electronic and thermal Free Energies -848.202457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.3812 -0.3814 -3.3272 12.8262

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.4096 -111.1576 -110.9973 1.5334 -2.9359 -1.4261

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