GENERAL INFO

Title: 000059085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 29 N 1 O 3
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: -944.356475901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1167 0.1785 -1.9879 3.7010

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7233 -130.8364 -130.2932 -6.5042 0.4026 0.7576

JOB |

Energies

Energy Value Units
SCF Done: -944.356507236 Eh
Zero-point correction 0.434305 Eh
Thermal correction to Energy 0.456561 Eh
Thermal correction to Enthalpy 0.457505 Eh
Thermal correction to Gibbs Free Energy 0.381550 Eh
Sum of electronic and zero-point Energies -943.922203 Eh
Sum of electronic and thermal Energies -943.899946 Eh
Sum of electronic and thermal Enthalpies -943.899002 Eh
Sum of electronic and thermal Free Energies -943.974957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1238 0.1240 1.9806 3.7009

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2624 -132.0840 -130.3449 6.2041 -0.3383 0.6596

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