GENERAL INFO

Title: 000000490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 5 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: -720.822907551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3788 -3.6431 0.0206 3.8954

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.8568 -50.6649 -53.4418 -3.1794 -2.1244 4.7593

JOB |

Energies

Energy Value Units
SCF Done: -720.822905620 Eh
Zero-point correction 0.077143 Eh
Thermal correction to Energy 0.085989 Eh
Thermal correction to Enthalpy 0.086933 Eh
Thermal correction to Gibbs Free Energy 0.043408 Eh
Sum of electronic and zero-point Energies -720.745763 Eh
Sum of electronic and thermal Energies -720.736917 Eh
Sum of electronic and thermal Enthalpies -720.735973 Eh
Sum of electronic and thermal Free Energies -720.779497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4085 3.3276 -1.4553 3.8955

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.9774 -46.5787 -56.5461 4.7740 2.0936 2.6004

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