GENERAL INFO

Title: 000000919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 N 1 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: -857.056861331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0919 0.4064 -3.1038 3.3153

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8669 -108.8831 -92.9781 7.8082 -7.4708 -3.4902

JOB |

Energies

Energy Value Units
SCF Done: -857.056776310 Eh
Zero-point correction 0.243929 Eh
Thermal correction to Energy 0.262229 Eh
Thermal correction to Enthalpy 0.263173 Eh
Thermal correction to Gibbs Free Energy 0.193219 Eh
Sum of electronic and zero-point Energies -856.812847 Eh
Sum of electronic and thermal Energies -856.794548 Eh
Sum of electronic and thermal Enthalpies -856.793604 Eh
Sum of electronic and thermal Free Energies -856.863558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1448 -1.1596 -2.8870 3.3151

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8537 -106.1257 -95.9330 9.6092 5.0324 6.6978

Report data Creative Commons License
This HTML file Creative Commons License