GENERAL INFO

Title: 000000724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 7 O 7 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: -985.524397417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4935 -0.3564 -3.0654 3.1253

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2452 -69.7271 -76.0272 -9.9231 4.3411 5.5001

JOB |

Energies

Energy Value Units
SCF Done: -985.524377104 Eh
Zero-point correction 0.117728 Eh
Thermal correction to Energy 0.131219 Eh
Thermal correction to Enthalpy 0.132163 Eh
Thermal correction to Gibbs Free Energy 0.075849 Eh
Sum of electronic and zero-point Energies -985.406649 Eh
Sum of electronic and thermal Energies -985.393158 Eh
Sum of electronic and thermal Enthalpies -985.392214 Eh
Sum of electronic and thermal Free Energies -985.448528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6049 0.0346 -3.0659 3.1251

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7743 -69.7026 -75.1171 -10.6406 2.1063 6.1112

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