GENERAL INFO

Title: 000237877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H11O4P
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: -800.539232143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2570 -2.5722 -2.4885 3.7932

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0760 -64.1035 -67.4282 -3.6630 -1.5533 -7.7880

JOB |

Energies

Energy Value Units
SCF Done: -800.539225604 Eh
Zero-point correction 0.155328 Eh
Thermal correction to Energy 0.166957 Eh
Thermal correction to Enthalpy 0.167901 Eh
Thermal correction to Gibbs Free Energy 0.118099 Eh
Sum of electronic and zero-point Energies -800.383898 Eh
Sum of electronic and thermal Energies -800.372269 Eh
Sum of electronic and thermal Enthalpies -800.371325 Eh
Sum of electronic and thermal Free Energies -800.421126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0991 3.1322 0.4117 3.7929

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0487 -68.3657 -58.3820 5.7402 -0.4311 -3.4052

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