GENERAL INFO

Title: 000124823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 O 9 P 1
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: -1292.80388989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2072 0.3589 0.3440 0.5386

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3531 -96.2591 -107.4891 8.0570 12.2667 5.3044

JOB |

Energies

Energy Value Units
SCF Done: -1292.80387849 Eh
Zero-point correction 0.238506 Eh
Thermal correction to Energy 0.258459 Eh
Thermal correction to Enthalpy 0.259403 Eh
Thermal correction to Gibbs Free Energy 0.191187 Eh
Sum of electronic and zero-point Energies -1292.565373 Eh
Sum of electronic and thermal Energies -1292.545419 Eh
Sum of electronic and thermal Enthalpies -1292.544475 Eh
Sum of electronic and thermal Free Energies -1292.612691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3672 0.2662 -0.2902 0.5384

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9871 -105.9334 -108.3275 -11.2080 11.2534 1.8693

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