GENERAL INFO

Title: 000243318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H16N2O7
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: -911.303964124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9640 3.0793 -0.6585 3.7112

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0420 -97.0669 -98.5296 -7.6460 3.2276 -6.4429

JOB |

Energies

Energy Value Units
SCF Done: -911.303887746 Eh
Zero-point correction 0.254407 Eh
Thermal correction to Energy 0.272644 Eh
Thermal correction to Enthalpy 0.273588 Eh
Thermal correction to Gibbs Free Energy 0.206915 Eh
Sum of electronic and zero-point Energies -911.049480 Eh
Sum of electronic and thermal Energies -911.031244 Eh
Sum of electronic and thermal Enthalpies -911.030300 Eh
Sum of electronic and thermal Free Energies -911.096973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9363 -1.1000 -2.9692 3.7115

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8502 -96.4794 -97.5124 4.4514 6.9366 7.0494

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