GENERAL INFO

Title: 000030373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20861
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: -882.905072406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3794 2.2786 0.1743 2.6693

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3207 -118.5351 -123.8743 9.6309 4.4494 0.1284

JOB |

Energies

Energy Value Units
SCF Done: -882.905065490 Eh
Zero-point correction 0.375921 Eh
Thermal correction to Energy 0.396341 Eh
Thermal correction to Enthalpy 0.397285 Eh
Thermal correction to Gibbs Free Energy 0.324103 Eh
Sum of electronic and zero-point Energies -882.529145 Eh
Sum of electronic and thermal Energies -882.508725 Eh
Sum of electronic and thermal Enthalpies -882.507780 Eh
Sum of electronic and thermal Free Energies -882.580962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3773 2.2850 -0.0876 2.6694

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9171 -118.6392 -123.8853 -10.3322 4.0526 0.0674

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