GENERAL INFO

Title: 000073507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 31 N 1 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: -832.369541871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9856 0.7521 -2.0095 2.9234

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1000 -119.7467 -121.3296 6.0370 -18.7782 2.6436

JOB |

Energies

Energy Value Units
SCF Done: -832.369547883 Eh
Zero-point correction 0.445019 Eh
Thermal correction to Energy 0.468772 Eh
Thermal correction to Enthalpy 0.469717 Eh
Thermal correction to Gibbs Free Energy 0.386349 Eh
Sum of electronic and zero-point Energies -831.924529 Eh
Sum of electronic and thermal Energies -831.900776 Eh
Sum of electronic and thermal Enthalpies -831.899831 Eh
Sum of electronic and thermal Free Energies -831.983199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9890 1.8622 -1.0601 2.9236

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5001 -120.5589 -120.4902 -17.7764 8.9869 2.6320

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