GENERAL INFO

Title: 000024913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 O 3 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: -838.350290977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2328 -1.6550 0.7077 2.1816

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8272 -73.0975 -73.4519 -5.5111 1.5547 3.7300

JOB |

Energies

Energy Value Units
SCF Done: -838.350276931 Eh
Zero-point correction 0.148346 Eh
Thermal correction to Energy 0.160335 Eh
Thermal correction to Enthalpy 0.161279 Eh
Thermal correction to Gibbs Free Energy 0.109144 Eh
Sum of electronic and zero-point Energies -838.201931 Eh
Sum of electronic and thermal Energies -838.189942 Eh
Sum of electronic and thermal Enthalpies -838.188998 Eh
Sum of electronic and thermal Free Energies -838.241133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2217 -1.5548 0.9215 2.1815

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9488 -72.0731 -74.4642 -4.4637 2.2850 3.4660

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