GENERAL INFO

Title: 000077715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 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: -1600.83596304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 1.8642 1.8642

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2978 -149.7494 -130.7591 13.2508 -0.0003 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1600.83596304 Eh
Zero-point correction 0.305197 Eh
Thermal correction to Energy 0.327361 Eh
Thermal correction to Enthalpy 0.328305 Eh
Thermal correction to Gibbs Free Energy 0.254446 Eh
Sum of electronic and zero-point Energies -1600.530766 Eh
Sum of electronic and thermal Energies -1600.508602 Eh
Sum of electronic and thermal Enthalpies -1600.507658 Eh
Sum of electronic and thermal Free Energies -1600.581517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 1.8642 1.8642

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3006 -149.7466 -131.8618 13.2570 -0.0004 0.0005

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