GENERAL INFO

Title: 000160117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -693.581546652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 3.6619 0.0002 3.6619

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1518 -102.7872 -96.6769 -0.0002 1.7433 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -693.581548656 Eh
Zero-point correction 0.359387 Eh
Thermal correction to Energy 0.374906 Eh
Thermal correction to Enthalpy 0.375850 Eh
Thermal correction to Gibbs Free Energy 0.317454 Eh
Sum of electronic and zero-point Energies -693.222162 Eh
Sum of electronic and thermal Energies -693.206643 Eh
Sum of electronic and thermal Enthalpies -693.205699 Eh
Sum of electronic and thermal Free Energies -693.264095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 3.6619 0.0004 3.6619

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1456 -103.0246 -96.6830 -0.0003 1.7335 -0.0006

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