GENERAL INFO

Title: 000205862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H13O2P
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: -765.575658249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8822 -2.1300 -1.8698 2.9684

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3676 -66.9977 -74.9112 0.6520 -1.2238 -6.3983

JOB |

Energies

Energy Value Units
SCF Done: -765.575688792 Eh
Zero-point correction 0.188217 Eh
Thermal correction to Energy 0.200402 Eh
Thermal correction to Enthalpy 0.201347 Eh
Thermal correction to Gibbs Free Energy 0.148926 Eh
Sum of electronic and zero-point Energies -765.387471 Eh
Sum of electronic and thermal Energies -765.375286 Eh
Sum of electronic and thermal Enthalpies -765.374342 Eh
Sum of electronic and thermal Free Energies -765.426763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8504 2.1705 -1.8372 2.9681

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0204 -66.1450 -75.8531 0.1435 0.3275 6.1609

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