GENERAL INFO

Title: 000208371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 33 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: -871.626678629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6280 -0.1982 1.1097 1.2904

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1364 -123.7166 -131.5659 -2.3719 -4.3968 -4.1477

JOB |

Energies

Energy Value Units
SCF Done: -871.626679484 Eh
Zero-point correction 0.474143 Eh
Thermal correction to Energy 0.497878 Eh
Thermal correction to Enthalpy 0.498823 Eh
Thermal correction to Gibbs Free Energy 0.420275 Eh
Sum of electronic and zero-point Energies -871.152536 Eh
Sum of electronic and thermal Energies -871.128801 Eh
Sum of electronic and thermal Enthalpies -871.127857 Eh
Sum of electronic and thermal Free Energies -871.206405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5303 -0.1721 -1.1633 1.2900

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6552 -123.8878 -131.8437 2.4105 -3.1366 4.5804

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