GENERAL INFO

Title: 000042378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 N 2 O 3
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: -919.952512415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3374 2.8950 4.4740 5.8190

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3858 -126.8744 -119.4675 6.2446 18.1708 -4.6413

JOB |

Energies

Energy Value Units
SCF Done: -919.952482932 Eh
Zero-point correction 0.369849 Eh
Thermal correction to Energy 0.391632 Eh
Thermal correction to Enthalpy 0.392577 Eh
Thermal correction to Gibbs Free Energy 0.317343 Eh
Sum of electronic and zero-point Energies -919.582634 Eh
Sum of electronic and thermal Energies -919.560851 Eh
Sum of electronic and thermal Enthalpies -919.559906 Eh
Sum of electronic and thermal Free Energies -919.635140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6685 3.2297 4.0386 5.8192

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9151 -126.9302 -117.8138 12.2392 18.1637 -2.3701

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