GENERAL INFO

Title: 000010616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 28 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: -923.318366690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4952 -1.3201 -1.8740 2.3452

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6938 -135.6678 -112.9673 -5.1363 -11.0220 -6.3253

JOB |

Energies

Energy Value Units
SCF Done: -923.318376508 Eh
Zero-point correction 0.422784 Eh
Thermal correction to Energy 0.447105 Eh
Thermal correction to Enthalpy 0.448049 Eh
Thermal correction to Gibbs Free Energy 0.366164 Eh
Sum of electronic and zero-point Energies -922.895593 Eh
Sum of electronic and thermal Energies -922.871271 Eh
Sum of electronic and thermal Enthalpies -922.870327 Eh
Sum of electronic and thermal Free Energies -922.952212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5484 1.2998 1.8733 2.3451

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1187 -135.5910 -112.5428 5.0434 10.5732 -6.4488

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