GENERAL INFO

Title: 000024160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 31 N 1 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: -870.429807896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7772 0.6245 -0.3250 1.0486

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2603 -128.7458 -124.8099 1.9059 1.6953 -2.0016

JOB |

Energies

Energy Value Units
SCF Done: -870.429824446 Eh
Zero-point correction 0.455665 Eh
Thermal correction to Energy 0.476626 Eh
Thermal correction to Enthalpy 0.477570 Eh
Thermal correction to Gibbs Free Energy 0.405447 Eh
Sum of electronic and zero-point Energies -869.974160 Eh
Sum of electronic and thermal Energies -869.953199 Eh
Sum of electronic and thermal Enthalpies -869.952254 Eh
Sum of electronic and thermal Free Energies -870.024377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7606 0.6339 0.3458 1.0487

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1432 -129.0013 -124.7086 -1.6276 1.5855 1.8786

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