GENERAL INFO

Title: 000119559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90158
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: -799.328894837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1189 -2.3231 0.4899 2.3772

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0051 -71.3504 -59.3108 10.3134 -3.4330 0.0793

JOB |

Energies

Energy Value Units
SCF Done: -799.328911786 Eh
Zero-point correction 0.132836 Eh
Thermal correction to Energy 0.144706 Eh
Thermal correction to Enthalpy 0.145650 Eh
Thermal correction to Gibbs Free Energy 0.094735 Eh
Sum of electronic and zero-point Energies -799.196076 Eh
Sum of electronic and thermal Energies -799.184206 Eh
Sum of electronic and thermal Enthalpies -799.183262 Eh
Sum of electronic and thermal Free Energies -799.234177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2168 -2.3637 -0.1278 2.3771

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1619 -71.3348 -60.0770 9.7659 -0.6601 -2.4451

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