GENERAL INFO

Title: 000164878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 O 17 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: -2430.76353820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4132 0.0148 0.4831 1.4935

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6384 -210.3852 -193.4584 1.1212 -1.1759 0.5622

JOB |

Energies

Energy Value Units
SCF Done: -2430.76348561 Eh
Zero-point correction 0.400488 Eh
Thermal correction to Energy 0.436445 Eh
Thermal correction to Enthalpy 0.437389 Eh
Thermal correction to Gibbs Free Energy 0.328719 Eh
Sum of electronic and zero-point Energies -2430.362997 Eh
Sum of electronic and thermal Energies -2430.327041 Eh
Sum of electronic and thermal Enthalpies -2430.326097 Eh
Sum of electronic and thermal Free Energies -2430.434766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4144 0.2215 0.4293 1.4946

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3404 -209.6111 -193.3170 -6.4897 2.6233 0.9387

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