GENERAL INFO

Title: 000283787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15O3P
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: -917.999682341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8141 -1.4209 3.8533 4.1868

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4431 -79.1391 -93.8330 0.1741 -6.8786 0.4072

JOB |

Energies

Energy Value Units
SCF Done: -917.999703173 Eh
Zero-point correction 0.228203 Eh
Thermal correction to Energy 0.242274 Eh
Thermal correction to Enthalpy 0.243218 Eh
Thermal correction to Gibbs Free Energy 0.186469 Eh
Sum of electronic and zero-point Energies -917.771500 Eh
Sum of electronic and thermal Energies -917.757429 Eh
Sum of electronic and thermal Enthalpies -917.756485 Eh
Sum of electronic and thermal Free Energies -917.813234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8261 1.4897 -3.8247 4.1869

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1995 -79.3124 -93.3144 0.0924 6.1346 0.8623

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