GENERAL INFO

Title: 000015642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -956.103024112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0670 0.6810 2.3079 2.6322

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5471 -86.6922 -95.2984 -1.8137 -2.8619 -1.9332

JOB |

Energies

Energy Value Units
SCF Done: -956.102958895 Eh
Zero-point correction 0.232111 Eh
Thermal correction to Energy 0.247515 Eh
Thermal correction to Enthalpy 0.248459 Eh
Thermal correction to Gibbs Free Energy 0.186900 Eh
Sum of electronic and zero-point Energies -955.870847 Eh
Sum of electronic and thermal Energies -955.855444 Eh
Sum of electronic and thermal Enthalpies -955.854499 Eh
Sum of electronic and thermal Free Energies -955.916059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8295 0.5560 -2.4352 2.6320

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2192 -86.1883 -95.8980 -1.9838 -1.3831 1.1676

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