GENERAL INFO

Title: 000093786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 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: -878.438329579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -4.3584 -0.0013 4.3584

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2637 -109.2764 -107.9892 0.0091 -14.5670 0.0051

JOB |

Energies

Energy Value Units
SCF Done: -878.438317355 Eh
Zero-point correction 0.309952 Eh
Thermal correction to Energy 0.331434 Eh
Thermal correction to Enthalpy 0.332379 Eh
Thermal correction to Gibbs Free Energy 0.254975 Eh
Sum of electronic and zero-point Energies -878.128365 Eh
Sum of electronic and thermal Energies -878.106883 Eh
Sum of electronic and thermal Enthalpies -878.105939 Eh
Sum of electronic and thermal Free Energies -878.183342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3584 -0.0412 0.0011 4.3586

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0790 -77.6577 -112.5980 -0.2984 -0.0870 8.5063

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