GENERAL INFO

Title: 000245679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15O6P
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: -1105.46471864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6961 -4.7090 3.3145 5.8004

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4179 -106.6310 -109.1552 2.0680 7.1593 3.2510

JOB |

Energies

Energy Value Units
SCF Done: -1105.46467502 Eh
Zero-point correction 0.229519 Eh
Thermal correction to Energy 0.248515 Eh
Thermal correction to Enthalpy 0.249460 Eh
Thermal correction to Gibbs Free Energy 0.178692 Eh
Sum of electronic and zero-point Energies -1105.235156 Eh
Sum of electronic and thermal Energies -1105.216160 Eh
Sum of electronic and thermal Enthalpies -1105.215215 Eh
Sum of electronic and thermal Free Energies -1105.285983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8545 -5.3962 1.9473 5.8001

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4008 -106.5473 -106.8586 -0.4188 7.4410 2.2972

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