GENERAL INFO

Title: 000279191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9O6P
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: -1330.22931338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0053 0.1419 1.1130 1.1220

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0956 -139.3142 -134.8497 0.3201 0.0754 9.1627

JOB |

Energies

Energy Value Units
SCF Done: -1330.22931276 Eh
Zero-point correction 0.202591 Eh
Thermal correction to Energy 0.221061 Eh
Thermal correction to Enthalpy 0.222006 Eh
Thermal correction to Gibbs Free Energy 0.155099 Eh
Sum of electronic and zero-point Energies -1330.026721 Eh
Sum of electronic and thermal Energies -1330.008251 Eh
Sum of electronic and thermal Enthalpies -1330.007307 Eh
Sum of electronic and thermal Free Energies -1330.074213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.1626 1.1102 1.1221

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0928 -139.0175 -135.2379 0.0023 0.0028 9.0801

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