GENERAL INFO

Title: 000066893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 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: -917.956901395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2743 0.0039 2.3720 2.3878

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0725 -76.0878 -85.8945 0.2567 0.3106 -0.1668

JOB |

Energies

Energy Value Units
SCF Done: -917.956832469 Eh
Zero-point correction 0.220951 Eh
Thermal correction to Energy 0.238490 Eh
Thermal correction to Enthalpy 0.239434 Eh
Thermal correction to Gibbs Free Energy 0.168378 Eh
Sum of electronic and zero-point Energies -917.735882 Eh
Sum of electronic and thermal Energies -917.718342 Eh
Sum of electronic and thermal Enthalpies -917.717398 Eh
Sum of electronic and thermal Free Energies -917.788454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2083 0.1159 -2.3763 2.3882

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8687 -76.2872 -86.1183 -0.1347 0.1101 0.1924

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