GENERAL INFO

Title: 000191722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 N 2 O 7
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: -1104.06519024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8750 1.7462 -2.2291 4.0353

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9741 -114.3012 -125.7809 2.7011 4.7376 -7.5857

JOB |

Energies

Energy Value Units
SCF Done: -1104.06521975 Eh
Zero-point correction 0.325940 Eh
Thermal correction to Energy 0.349624 Eh
Thermal correction to Enthalpy 0.350568 Eh
Thermal correction to Gibbs Free Energy 0.268465 Eh
Sum of electronic and zero-point Energies -1103.739280 Eh
Sum of electronic and thermal Energies -1103.715596 Eh
Sum of electronic and thermal Enthalpies -1103.714652 Eh
Sum of electronic and thermal Free Energies -1103.796755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0867 -2.1289 1.4918 4.0355

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5900 -111.2455 -129.7364 -1.1998 -5.8424 -2.2071

Report data Creative Commons License
This HTML file Creative Commons License