GENERAL INFO

Title: 000043454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29251
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 26 N 2 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: -845.936785070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2181 -1.0796 2.2300 2.7608

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9501 -115.5698 -118.1337 -5.0246 8.0012 1.4297

JOB |

Energies

Energy Value Units
SCF Done: -845.936709494 Eh
Zero-point correction 0.384583 Eh
Thermal correction to Energy 0.406746 Eh
Thermal correction to Enthalpy 0.407690 Eh
Thermal correction to Gibbs Free Energy 0.333415 Eh
Sum of electronic and zero-point Energies -845.552127 Eh
Sum of electronic and thermal Energies -845.529964 Eh
Sum of electronic and thermal Enthalpies -845.529019 Eh
Sum of electronic and thermal Free Energies -845.603294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1563 1.6007 -1.9287 2.7603

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5140 -116.1991 -117.1137 6.9984 -6.7857 1.6780

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