GENERAL INFO

Title: 000158759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 N 2 O 6 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: -1555.38841181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 0.7569 0.0006 0.7569

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8362 -111.1433 -133.7204 -0.0023 6.3265 0.0128

JOB |

Energies

Energy Value Units
SCF Done: -1555.38840839 Eh
Zero-point correction 0.229736 Eh
Thermal correction to Energy 0.252223 Eh
Thermal correction to Enthalpy 0.253168 Eh
Thermal correction to Gibbs Free Energy 0.174946 Eh
Sum of electronic and zero-point Energies -1555.158673 Eh
Sum of electronic and thermal Energies -1555.136185 Eh
Sum of electronic and thermal Enthalpies -1555.135241 Eh
Sum of electronic and thermal Free Energies -1555.213463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -0.7568 -0.0002 0.7568

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0248 -110.9673 -133.5316 -0.0010 -6.7408 -0.0002

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