GENERAL INFO

Title: 000073189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 5 O 6 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: -871.126608750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3161 -2.1989 -1.3772 2.6138

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1244 -54.8413 -68.2470 -1.8274 -0.4773 -3.1718

JOB |

Energies

Energy Value Units
SCF Done: -871.126568539 Eh
Zero-point correction 0.085366 Eh
Thermal correction to Energy 0.096647 Eh
Thermal correction to Enthalpy 0.097591 Eh
Thermal correction to Gibbs Free Energy 0.047684 Eh
Sum of electronic and zero-point Energies -871.041202 Eh
Sum of electronic and thermal Energies -871.029921 Eh
Sum of electronic and thermal Enthalpies -871.028977 Eh
Sum of electronic and thermal Free Energies -871.078884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0966 -2.4386 -0.9357 2.6138

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9507 -57.1526 -66.4573 -1.8216 0.5698 -5.4487

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