GENERAL INFO

Title: 000046882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 30 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -885.905750238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0196 -3.0025 0.0241 3.0027

Quadrupole moment

XX YY ZZ XY XZ YZ
293.3442 -108.9075 -102.3512 -0.0860 -17.0751 0.0233

JOB |

Energies

Energy Value Units
SCF Done: -885.905741675 Eh
Zero-point correction 0.444951 Eh
Thermal correction to Energy 0.468431 Eh
Thermal correction to Enthalpy 0.469375 Eh
Thermal correction to Gibbs Free Energy 0.390319 Eh
Sum of electronic and zero-point Energies -885.460791 Eh
Sum of electronic and thermal Energies -885.437311 Eh
Sum of electronic and thermal Enthalpies -885.436367 Eh
Sum of electronic and thermal Free Energies -885.515422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0057 0.0011 0.0320 0.0325

Quadrupole moment

XX YY ZZ XY XZ YZ
293.8172 -102.8275 -109.8463 10.1382 0.0007 0.0005

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