GENERAL INFO

Title: 000122612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 O 8 P 1
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: -1410.30355627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4262 -1.3148 -1.8154 2.6567

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2870 -128.2327 -129.5059 15.4479 5.8954 -2.2157

JOB |

Energies

Energy Value Units
SCF Done: -1410.30344991 Eh
Zero-point correction 0.304355 Eh
Thermal correction to Energy 0.329680 Eh
Thermal correction to Enthalpy 0.330624 Eh
Thermal correction to Gibbs Free Energy 0.243808 Eh
Sum of electronic and zero-point Energies -1409.999095 Eh
Sum of electronic and thermal Energies -1409.973770 Eh
Sum of electronic and thermal Enthalpies -1409.972826 Eh
Sum of electronic and thermal Free Energies -1410.059642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6521 -0.0851 2.0787 2.6566

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4752 -118.3961 -130.2447 -5.2972 8.7858 -2.7440

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