GENERAL INFO

Title: 000082534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 11 O 5 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: -875.663362519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1255 -0.5995 0.0667 1.2770

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5537 -74.3121 -61.7615 -20.8793 0.4983 0.4209

JOB |

Energies

Energy Value Units
SCF Done: -875.663348874 Eh
Zero-point correction 0.159684 Eh
Thermal correction to Energy 0.172945 Eh
Thermal correction to Enthalpy 0.173890 Eh
Thermal correction to Gibbs Free Energy 0.118318 Eh
Sum of electronic and zero-point Energies -875.503665 Eh
Sum of electronic and thermal Energies -875.490403 Eh
Sum of electronic and thermal Enthalpies -875.489459 Eh
Sum of electronic and thermal Free Energies -875.545031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1078 -0.6319 0.0664 1.2771

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8262 -75.5805 -61.7606 -20.3360 0.4034 0.4280

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