GENERAL INFO

Title: 000220451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H32O6P2
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: -1685.08129869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0306 -5.3840 0.0973 5.3849

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3580 -150.8025 -161.4075 -0.6956 -33.2048 -0.0968

JOB |

Energies

Energy Value Units
SCF Done: -1685.08140171 Eh
Zero-point correction 0.454353 Eh
Thermal correction to Energy 0.485658 Eh
Thermal correction to Enthalpy 0.486602 Eh
Thermal correction to Gibbs Free Energy 0.384719 Eh
Sum of electronic and zero-point Energies -1684.627048 Eh
Sum of electronic and thermal Energies -1684.595743 Eh
Sum of electronic and thermal Enthalpies -1684.594799 Eh
Sum of electronic and thermal Free Energies -1684.696683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0137 5.3845 -0.0075 5.3845

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2704 -149.6758 -164.5022 0.1335 32.2614 -0.0338

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