GENERAL INFO

Title: 000064617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -882.951346426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6478 -2.1080 -0.6056 3.4382

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9669 -121.8137 -133.1367 1.0560 -0.9606 -7.6065

JOB |

Energies

Energy Value Units
SCF Done: -882.951333980 Eh
Zero-point correction 0.383055 Eh
Thermal correction to Energy 0.400246 Eh
Thermal correction to Enthalpy 0.401190 Eh
Thermal correction to Gibbs Free Energy 0.336724 Eh
Sum of electronic and zero-point Energies -882.568278 Eh
Sum of electronic and thermal Energies -882.551088 Eh
Sum of electronic and thermal Enthalpies -882.550144 Eh
Sum of electronic and thermal Free Energies -882.614610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5323 -2.0561 1.0874 3.4384

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5487 -132.8694 -120.0169 1.4351 -3.9931 -7.8153

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