GENERAL INFO

Title: 000206938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22N2O4
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: -879.737493819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2232 1.3434 -1.3074 2.9080

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0085 -103.8009 -107.9206 5.3455 1.6875 0.3454

JOB |

Energies

Energy Value Units
SCF Done: -879.737458559 Eh
Zero-point correction 0.336129 Eh
Thermal correction to Energy 0.356579 Eh
Thermal correction to Enthalpy 0.357523 Eh
Thermal correction to Gibbs Free Energy 0.284743 Eh
Sum of electronic and zero-point Energies -879.401330 Eh
Sum of electronic and thermal Energies -879.380880 Eh
Sum of electronic and thermal Enthalpies -879.379936 Eh
Sum of electronic and thermal Free Energies -879.452716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2385 0.9035 1.6221 2.9083

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3925 -104.1340 -108.2969 -4.9828 -0.8203 1.1073

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