GENERAL INFO

Title: 000070625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 O 4 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: -799.322774965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4483 0.0162 -0.7173 1.6162

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3428 -62.6086 -60.4586 -6.0065 12.0440 -4.3497

JOB |

Energies

Energy Value Units
SCF Done: -799.322775366 Eh
Zero-point correction 0.136664 Eh
Thermal correction to Energy 0.147400 Eh
Thermal correction to Enthalpy 0.148344 Eh
Thermal correction to Gibbs Free Energy 0.098110 Eh
Sum of electronic and zero-point Energies -799.186112 Eh
Sum of electronic and thermal Energies -799.175375 Eh
Sum of electronic and thermal Enthalpies -799.174431 Eh
Sum of electronic and thermal Free Energies -799.224666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4634 -0.3550 -0.5884 1.6167

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3696 -65.6008 -57.6536 3.7119 13.1887 1.0266

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