GENERAL INFO

Title: 000231687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H26N2O2
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: -884.040186079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1882 -0.2366 1.8695 1.8938

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1450 -120.8881 -123.2482 -0.2346 0.1693 -4.3366

JOB |

Energies

Energy Value Units
SCF Done: -884.040092128 Eh
Zero-point correction 0.394036 Eh
Thermal correction to Energy 0.416540 Eh
Thermal correction to Enthalpy 0.417485 Eh
Thermal correction to Gibbs Free Energy 0.339641 Eh
Sum of electronic and zero-point Energies -883.646056 Eh
Sum of electronic and thermal Energies -883.623552 Eh
Sum of electronic and thermal Enthalpies -883.622608 Eh
Sum of electronic and thermal Free Energies -883.700451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0599 0.2941 -1.8694 1.8933

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1481 -120.6907 -123.4056 0.3665 0.7174 -4.0917

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