GENERAL INFO

Title: 000075326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 N 2 O 10 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: -1858.35952275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0109 4.1073 0.3476 4.1220

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.2623 -127.6300 -145.3310 0.0190 0.7868 1.4119

JOB |

Energies

Energy Value Units
SCF Done: -1858.35945670 Eh
Zero-point correction 0.290511 Eh
Thermal correction to Energy 0.316602 Eh
Thermal correction to Enthalpy 0.317547 Eh
Thermal correction to Gibbs Free Energy 0.231709 Eh
Sum of electronic and zero-point Energies -1858.068946 Eh
Sum of electronic and thermal Energies -1858.042854 Eh
Sum of electronic and thermal Enthalpies -1858.041910 Eh
Sum of electronic and thermal Free Energies -1858.127748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0015 4.1221 0.0311 4.1222

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.2856 -124.8304 -145.4237 0.2178 0.1492 0.0525

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