GENERAL INFO

Title: 000049177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29901
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: -878.622922126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2285 2.4415 -0.7657 2.5689

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5569 -111.1907 -117.7147 7.8143 -1.9974 -0.6740

JOB |

Energies

Energy Value Units
SCF Done: -878.622940426 Eh
Zero-point correction 0.314356 Eh
Thermal correction to Energy 0.334507 Eh
Thermal correction to Enthalpy 0.335451 Eh
Thermal correction to Gibbs Free Energy 0.264323 Eh
Sum of electronic and zero-point Energies -878.308584 Eh
Sum of electronic and thermal Energies -878.288434 Eh
Sum of electronic and thermal Enthalpies -878.287489 Eh
Sum of electronic and thermal Free Energies -878.358617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4599 -2.4418 -0.6519 2.5688

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1815 -112.9561 -117.7075 6.7594 1.5021 0.2615

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