GENERAL INFO

Title: 000173222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107694
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 35 N 3 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: -868.995294160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5038 -3.5484 1.4333 4.5732

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1085 -125.2393 -127.9830 -15.9706 10.0539 9.6556

JOB |

Energies

Energy Value Units
SCF Done: -868.995267921 Eh
Zero-point correction 0.496366 Eh
Thermal correction to Energy 0.523562 Eh
Thermal correction to Enthalpy 0.524506 Eh
Thermal correction to Gibbs Free Energy 0.434667 Eh
Sum of electronic and zero-point Energies -868.498902 Eh
Sum of electronic and thermal Energies -868.471706 Eh
Sum of electronic and thermal Enthalpies -868.470762 Eh
Sum of electronic and thermal Free Energies -868.560601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5490 3.4834 1.5107 4.5732

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4886 -125.4642 -128.5714 -15.4303 -10.2336 -9.9051

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