GENERAL INFO

Title: 000001087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1140
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: -990.824852969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7647 -0.9097 -0.3530 1.2397

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2192 -113.3337 -108.3496 14.4245 -1.4655 -4.5427

JOB |

Energies

Energy Value Units
SCF Done: -990.824847421 Eh
Zero-point correction 0.315653 Eh
Thermal correction to Energy 0.337947 Eh
Thermal correction to Enthalpy 0.338891 Eh
Thermal correction to Gibbs Free Energy 0.258695 Eh
Sum of electronic and zero-point Energies -990.509194 Eh
Sum of electronic and thermal Energies -990.486901 Eh
Sum of electronic and thermal Enthalpies -990.485956 Eh
Sum of electronic and thermal Free Energies -990.566152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7735 -0.7815 -0.5722 1.2396

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0251 -111.1155 -110.8415 14.2033 2.1742 -5.1691

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