GENERAL INFO

Title: 000121363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 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: -879.817212227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0758 -0.2993 0.2445 1.1431

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0721 -108.5466 -105.1181 -0.9012 2.5435 -10.3305

JOB |

Energies

Energy Value Units
SCF Done: -879.817072118 Eh
Zero-point correction 0.339954 Eh
Thermal correction to Energy 0.359651 Eh
Thermal correction to Enthalpy 0.360595 Eh
Thermal correction to Gibbs Free Energy 0.289958 Eh
Sum of electronic and zero-point Energies -879.477118 Eh
Sum of electronic and thermal Energies -879.457421 Eh
Sum of electronic and thermal Enthalpies -879.456477 Eh
Sum of electronic and thermal Free Energies -879.527114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1205 -0.1385 0.1805 1.1434

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6112 -103.1335 -109.8653 -2.1207 0.2411 -10.2544

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