GENERAL INFO

Title: 000102476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 O 7 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: -1679.33460132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 1.7768 1.7768

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4739 -161.2127 -143.3321 13.5725 -0.0009 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -1679.33460394 Eh
Zero-point correction 0.361881 Eh
Thermal correction to Energy 0.386619 Eh
Thermal correction to Enthalpy 0.387563 Eh
Thermal correction to Gibbs Free Energy 0.307379 Eh
Sum of electronic and zero-point Energies -1678.972723 Eh
Sum of electronic and thermal Energies -1678.947985 Eh
Sum of electronic and thermal Enthalpies -1678.947041 Eh
Sum of electronic and thermal Free Energies -1679.027225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 -1.7767 1.7767

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3161 -161.3702 -144.3959 -13.2263 -0.0010 -0.0013

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