GENERAL INFO

Title: 000076350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 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: -1407.91084930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -8.7670 -0.0024 8.7670

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1637 -111.7824 -105.1399 0.0079 -28.8186 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -1407.91087198 Eh
Zero-point correction 0.217646 Eh
Thermal correction to Energy 0.234675 Eh
Thermal correction to Enthalpy 0.235620 Eh
Thermal correction to Gibbs Free Energy 0.173422 Eh
Sum of electronic and zero-point Energies -1407.693226 Eh
Sum of electronic and thermal Energies -1407.676197 Eh
Sum of electronic and thermal Enthalpies -1407.675252 Eh
Sum of electronic and thermal Free Energies -1407.737450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 8.7669 0.0004 8.7669

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6614 -111.5449 -106.6422 -0.0017 29.0395 -0.0003

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