GENERAL INFO

Title: 000293702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H32N2O2
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: -887.651504816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.3529 0.3529

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9375 -129.1818 -126.2480 -7.4519 -0.0002 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -887.651452436 Eh
Zero-point correction 0.461337 Eh
Thermal correction to Energy 0.484740 Eh
Thermal correction to Enthalpy 0.485685 Eh
Thermal correction to Gibbs Free Energy 0.409701 Eh
Sum of electronic and zero-point Energies -887.190116 Eh
Sum of electronic and thermal Energies -887.166712 Eh
Sum of electronic and thermal Enthalpies -887.165768 Eh
Sum of electronic and thermal Free Energies -887.241752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.3532 0.3532

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7566 -128.3642 -126.2374 8.5452 0.0002 0.0000

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