GENERAL INFO

Title: 000132439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 O 15 P 3
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: -2616.31102609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7161 3.3139 1.9742 4.2219

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.2984 -232.2553 -178.9963 21.8297 6.4106 -29.4037

JOB |

Energies

Energy Value Units
SCF Done: -2616.31098436 Eh
Zero-point correction 0.286254 Eh
Thermal correction to Energy 0.321104 Eh
Thermal correction to Enthalpy 0.322048 Eh
Thermal correction to Gibbs Free Energy 0.213769 Eh
Sum of electronic and zero-point Energies -2616.024731 Eh
Sum of electronic and thermal Energies -2615.989881 Eh
Sum of electronic and thermal Enthalpies -2615.988937 Eh
Sum of electronic and thermal Free Energies -2616.097216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8723 2.8027 2.5441 4.2229

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.2976 -223.6080 -190.7706 20.4380 8.3352 -37.6499

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