GENERAL INFO

Title: 000194520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 18 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: -1410.35109900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7378 3.1757 -1.1530 3.7993

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0129 -97.9331 -118.1244 3.7676 -2.8543 1.7782

JOB |

Energies

Energy Value Units
SCF Done: -1410.35108088 Eh
Zero-point correction 0.257471 Eh
Thermal correction to Energy 0.278325 Eh
Thermal correction to Enthalpy 0.279269 Eh
Thermal correction to Gibbs Free Energy 0.205590 Eh
Sum of electronic and zero-point Energies -1410.093610 Eh
Sum of electronic and thermal Energies -1410.072756 Eh
Sum of electronic and thermal Enthalpies -1410.071812 Eh
Sum of electronic and thermal Free Energies -1410.145491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2908 0.4019 -1.8573 3.8001

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4884 -98.4252 -117.6324 -4.4894 1.4066 -4.1979

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