GENERAL INFO

Title: 000150917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 N 2 O 11 P 2
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: -1855.00123063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4261 0.0268 3.5598 10.0759

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1629 -155.7335 -144.6655 -31.0021 1.6217 -3.1365

JOB |

Energies

Energy Value Units
SCF Done: -1855.00118835 Eh
Zero-point correction 0.240689 Eh
Thermal correction to Energy 0.264365 Eh
Thermal correction to Enthalpy 0.265309 Eh
Thermal correction to Gibbs Free Energy 0.189870 Eh
Sum of electronic and zero-point Energies -1854.760499 Eh
Sum of electronic and thermal Energies -1854.736824 Eh
Sum of electronic and thermal Enthalpies -1854.735880 Eh
Sum of electronic and thermal Free Energies -1854.811318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3783 -3.0111 2.1228 10.0760

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5943 -143.6064 -151.1927 -25.9518 -21.1903 -4.2535

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