GENERAL INFO

Title: 000083038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 33 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: -946.797282075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5055 -2.0958 0.3431 2.1830

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7423 -136.7307 -133.3660 3.0069 5.0197 15.1030

JOB |

Energies

Energy Value Units
SCF Done: -946.797193786 Eh
Zero-point correction 0.475269 Eh
Thermal correction to Energy 0.501909 Eh
Thermal correction to Enthalpy 0.502853 Eh
Thermal correction to Gibbs Free Energy 0.412557 Eh
Sum of electronic and zero-point Energies -946.321925 Eh
Sum of electronic and thermal Energies -946.295285 Eh
Sum of electronic and thermal Enthalpies -946.294340 Eh
Sum of electronic and thermal Free Energies -946.384637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5017 2.0168 -0.6675 2.1829

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7057 -132.0192 -138.1068 -3.8910 -4.4082 14.8931

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