GENERAL INFO

Title: 000133207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 30 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: -924.532574941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1667 1.3671 -2.1040 5.7437

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.3153 -127.3502 -130.6023 3.6953 -23.1304 6.1332

JOB |

Energies

Energy Value Units
SCF Done: -924.532434568 Eh
Zero-point correction 0.444941 Eh
Thermal correction to Energy 0.469306 Eh
Thermal correction to Enthalpy 0.470250 Eh
Thermal correction to Gibbs Free Energy 0.383167 Eh
Sum of electronic and zero-point Energies -924.087494 Eh
Sum of electronic and thermal Energies -924.063129 Eh
Sum of electronic and thermal Enthalpies -924.062184 Eh
Sum of electronic and thermal Free Energies -924.149268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1536 2.1547 1.3371 5.7437

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.0749 -132.8212 -125.5588 -14.0995 -20.2475 -5.2353

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