GENERAL INFO

Title: 000271728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11O3P
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: -915.676155017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3039 0.9753 0.7970 1.8129

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6099 -85.4408 -84.5894 -0.9995 -3.2583 -1.4404

JOB |

Energies

Energy Value Units
SCF Done: -915.676208343 Eh
Zero-point correction 0.183695 Eh
Thermal correction to Energy 0.196312 Eh
Thermal correction to Enthalpy 0.197256 Eh
Thermal correction to Gibbs Free Energy 0.143097 Eh
Sum of electronic and zero-point Energies -915.492514 Eh
Sum of electronic and thermal Energies -915.479896 Eh
Sum of electronic and thermal Enthalpies -915.478952 Eh
Sum of electronic and thermal Free Energies -915.533112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1453 0.8435 1.1252 1.8136

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1317 -83.9355 -83.9274 -1.9551 -5.2185 -0.3876

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