GENERAL INFO

Title: 000045270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 N 2 O 1
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: -769.689518719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2883 -1.0721 -3.6555 3.8203

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4143 -101.4911 -115.6307 -2.0667 -5.6504 2.7669

JOB |

Energies

Energy Value Units
SCF Done: -769.689414392 Eh
Zero-point correction 0.360802 Eh
Thermal correction to Energy 0.380854 Eh
Thermal correction to Enthalpy 0.381798 Eh
Thermal correction to Gibbs Free Energy 0.311981 Eh
Sum of electronic and zero-point Energies -769.328612 Eh
Sum of electronic and thermal Energies -769.308561 Eh
Sum of electronic and thermal Enthalpies -769.307617 Eh
Sum of electronic and thermal Free Energies -769.377434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3038 -1.5842 -3.4626 3.8199

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4746 -100.7906 -116.6485 -2.6388 -4.5588 0.7528

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