GENERAL INFO

Title: 000134751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -1065.97055619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8731 -1.5350 0.6545 4.2173

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7413 -129.5958 -120.9189 -8.0661 0.7040 1.1889

JOB |

Energies

Energy Value Units
SCF Done: -1065.97055800 Eh
Zero-point correction 0.320493 Eh
Thermal correction to Energy 0.342804 Eh
Thermal correction to Enthalpy 0.343748 Eh
Thermal correction to Gibbs Free Energy 0.268765 Eh
Sum of electronic and zero-point Energies -1065.650065 Eh
Sum of electronic and thermal Energies -1065.627754 Eh
Sum of electronic and thermal Enthalpies -1065.626810 Eh
Sum of electronic and thermal Free Energies -1065.701793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4011 2.1026 1.3421 4.2178

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6871 -124.3794 -121.1867 -9.2610 -3.3504 -1.2759

Report data Creative Commons License
This HTML file Creative Commons License