GENERAL INFO

Title: 000142967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 O 2 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: -765.535959219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0785 0.1406 -3.1444 3.1485

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6247 -63.8657 -71.1418 4.2364 2.8482 -4.0195

JOB |

Energies

Energy Value Units
SCF Done: -765.535945238 Eh
Zero-point correction 0.184849 Eh
Thermal correction to Energy 0.198249 Eh
Thermal correction to Enthalpy 0.199193 Eh
Thermal correction to Gibbs Free Energy 0.144502 Eh
Sum of electronic and zero-point Energies -765.351096 Eh
Sum of electronic and thermal Energies -765.337696 Eh
Sum of electronic and thermal Enthalpies -765.336752 Eh
Sum of electronic and thermal Free Energies -765.391443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0539 1.2183 -2.9031 3.1488

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9359 -62.1542 -72.7963 3.0598 4.1221 -0.1968

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