GENERAL INFO

Title: 000100820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 N 2 O 4
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: -957.108771864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0706 0.8500 -0.8054 2.3787

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7983 -109.7760 -129.8047 24.6831 6.8537 2.8379

JOB |

Energies

Energy Value Units
SCF Done: -957.108725365 Eh
Zero-point correction 0.368474 Eh
Thermal correction to Energy 0.391626 Eh
Thermal correction to Enthalpy 0.392570 Eh
Thermal correction to Gibbs Free Energy 0.313475 Eh
Sum of electronic and zero-point Energies -956.740251 Eh
Sum of electronic and thermal Energies -956.717099 Eh
Sum of electronic and thermal Enthalpies -956.716155 Eh
Sum of electronic and thermal Free Energies -956.795250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0852 -0.8978 0.7084 2.3782

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7067 -111.7966 -130.7526 -25.8531 -5.5480 -0.1575

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