GENERAL INFO

Title: 000160556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102037
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 N 2 O 6
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: -990.823548073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9521 -1.2541 1.1370 1.9422

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4937 -111.4518 -112.2201 3.5246 10.7753 0.2741

JOB |

Energies

Energy Value Units
SCF Done: -990.823486516 Eh
Zero-point correction 0.315420 Eh
Thermal correction to Energy 0.336868 Eh
Thermal correction to Enthalpy 0.337812 Eh
Thermal correction to Gibbs Free Energy 0.260530 Eh
Sum of electronic and zero-point Energies -990.508066 Eh
Sum of electronic and thermal Energies -990.486619 Eh
Sum of electronic and thermal Enthalpies -990.485674 Eh
Sum of electronic and thermal Free Energies -990.562956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0005 -1.4763 -0.7692 1.9422

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3376 -111.6519 -112.1024 0.0402 11.2473 -0.0469

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