GENERAL INFO

Title: 000209877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122690
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 29 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: -865.386863930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5144 1.4835 -1.1954 5.8343

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2983 -123.5335 -127.1112 6.2235 -6.2519 10.2496

JOB |

Energies

Energy Value Units
SCF Done: -865.386753175 Eh
Zero-point correction 0.426447 Eh
Thermal correction to Energy 0.450793 Eh
Thermal correction to Enthalpy 0.451738 Eh
Thermal correction to Gibbs Free Energy 0.369975 Eh
Sum of electronic and zero-point Energies -864.960306 Eh
Sum of electronic and thermal Energies -864.935960 Eh
Sum of electronic and thermal Enthalpies -864.935016 Eh
Sum of electronic and thermal Free Energies -865.016779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3704 0.8536 -2.1136 5.8341

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5080 -115.4675 -135.4306 -2.2841 7.2168 3.1034

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