GENERAL INFO

Title: 000117492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -881.008137775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3303 -0.0293 0.0788 0.3408

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3458 -107.9257 -114.9976 1.7358 -11.0616 17.4525

JOB |

Energies

Energy Value Units
SCF Done: -881.008210559 Eh
Zero-point correction 0.358739 Eh
Thermal correction to Energy 0.381267 Eh
Thermal correction to Enthalpy 0.382212 Eh
Thermal correction to Gibbs Free Energy 0.300866 Eh
Sum of electronic and zero-point Energies -880.649471 Eh
Sum of electronic and thermal Energies -880.626943 Eh
Sum of electronic and thermal Enthalpies -880.625999 Eh
Sum of electronic and thermal Free Energies -880.707345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3258 0.0518 0.0858 0.3408

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8384 -106.8900 -116.5600 0.4320 9.4476 -17.9738

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