GENERAL INFO

Title: 000117500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -802.503728851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1739 -0.2686 -0.4016 3.2105

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0716 -79.9986 -100.2568 3.1890 10.3747 4.0248

JOB |

Energies

Energy Value Units
SCF Done: -802.503736220 Eh
Zero-point correction 0.303599 Eh
Thermal correction to Energy 0.322647 Eh
Thermal correction to Enthalpy 0.323591 Eh
Thermal correction to Gibbs Free Energy 0.256094 Eh
Sum of electronic and zero-point Energies -802.200137 Eh
Sum of electronic and thermal Energies -802.181089 Eh
Sum of electronic and thermal Enthalpies -802.180145 Eh
Sum of electronic and thermal Free Energies -802.247643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4946 -3.1713 -0.0748 3.2105

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8376 -97.6597 -103.4148 8.0259 -0.8257 -10.9447

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