GENERAL INFO

Title: 000202722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121147
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: -769.693572024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3417 2.7312 -3.3450 4.3319

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0209 -114.8841 -107.5417 5.1458 -1.6929 7.1575

JOB |

Energies

Energy Value Units
SCF Done: -769.693522233 Eh
Zero-point correction 0.363474 Eh
Thermal correction to Energy 0.382558 Eh
Thermal correction to Enthalpy 0.383502 Eh
Thermal correction to Gibbs Free Energy 0.314189 Eh
Sum of electronic and zero-point Energies -769.330048 Eh
Sum of electronic and thermal Energies -769.310965 Eh
Sum of electronic and thermal Enthalpies -769.310020 Eh
Sum of electronic and thermal Free Energies -769.379333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1950 -1.3151 -3.4958 4.3323

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1155 -104.3872 -115.9771 0.2189 0.2349 -6.3661

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