GENERAL INFO

Title: 000043455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29265
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: -844.745545580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8982 1.5151 1.6597 2.4201

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6979 -112.5449 -115.7626 7.8670 6.1351 -1.5291

JOB |

Energies

Energy Value Units
SCF Done: -844.745555788 Eh
Zero-point correction 0.366527 Eh
Thermal correction to Energy 0.387198 Eh
Thermal correction to Enthalpy 0.388142 Eh
Thermal correction to Gibbs Free Energy 0.314652 Eh
Sum of electronic and zero-point Energies -844.379029 Eh
Sum of electronic and thermal Energies -844.358358 Eh
Sum of electronic and thermal Enthalpies -844.357414 Eh
Sum of electronic and thermal Free Energies -844.430903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9093 -1.7339 -1.4218 2.4197

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7961 -113.2582 -115.3135 -8.4084 -4.7254 -2.0558

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