GENERAL INFO

Title: 000188569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117697
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -844.850552313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8485 2.7498 0.2141 2.8857

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3120 -109.6626 -129.7097 -2.6605 -1.8464 7.9150

JOB |

Energies

Energy Value Units
SCF Done: -844.850479790 Eh
Zero-point correction 0.371566 Eh
Thermal correction to Energy 0.390785 Eh
Thermal correction to Enthalpy 0.391729 Eh
Thermal correction to Gibbs Free Energy 0.323446 Eh
Sum of electronic and zero-point Energies -844.478914 Eh
Sum of electronic and thermal Energies -844.459695 Eh
Sum of electronic and thermal Enthalpies -844.458751 Eh
Sum of electronic and thermal Free Energies -844.527033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1059 -2.5173 -0.8757 2.8856

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9659 -114.3113 -125.0373 1.0396 4.1976 11.0715

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