GENERAL INFO

Title: 000101092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 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: -1790.85730494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7259 4.6906 -5.8120 7.5039

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1795 -156.2271 -179.5869 -9.1002 -29.2456 5.7748

JOB |

Energies

Energy Value Units
SCF Done: -1790.85730367 Eh
Zero-point correction 0.323040 Eh
Thermal correction to Energy 0.346212 Eh
Thermal correction to Enthalpy 0.347156 Eh
Thermal correction to Gibbs Free Energy 0.268478 Eh
Sum of electronic and zero-point Energies -1790.534263 Eh
Sum of electronic and thermal Energies -1790.511092 Eh
Sum of electronic and thermal Enthalpies -1790.510148 Eh
Sum of electronic and thermal Free Energies -1790.588825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6440 4.3188 -6.1025 7.5039

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1506 -154.6963 -178.7355 -10.8730 -29.3305 3.7307

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