GENERAL INFO

Title: 000206131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H26N2O2
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: -846.076527583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3638 -1.4213 1.2424 4.7546

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8588 -123.6177 -120.5296 -9.2557 0.5372 -6.1066

JOB |

Energies

Energy Value Units
SCF Done: -846.076360984 Eh
Zero-point correction 0.394575 Eh
Thermal correction to Energy 0.413341 Eh
Thermal correction to Enthalpy 0.414285 Eh
Thermal correction to Gibbs Free Energy 0.347157 Eh
Sum of electronic and zero-point Energies -845.681786 Eh
Sum of electronic and thermal Energies -845.663020 Eh
Sum of electronic and thermal Enthalpies -845.662076 Eh
Sum of electronic and thermal Free Energies -845.729204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4242 -1.5124 -0.8617 4.7543

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6791 -119.2958 -123.7250 9.3203 -2.5710 6.0077

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