GENERAL INFO

Title: 000052097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -882.874293274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9900 -0.5744 -3.2494 3.4451

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9956 -107.0115 -125.6468 -1.4080 -4.0958 -0.2221

JOB |

Energies

Energy Value Units
SCF Done: -882.874195239 Eh
Zero-point correction 0.375073 Eh
Thermal correction to Energy 0.395458 Eh
Thermal correction to Enthalpy 0.396403 Eh
Thermal correction to Gibbs Free Energy 0.321341 Eh
Sum of electronic and zero-point Energies -882.499122 Eh
Sum of electronic and thermal Energies -882.478737 Eh
Sum of electronic and thermal Enthalpies -882.477793 Eh
Sum of electronic and thermal Free Energies -882.552854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1660 0.5773 -3.1898 3.4450

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0733 -107.4850 -126.2775 -1.1042 3.6389 1.7659

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