GENERAL INFO

Title: 000089081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56037
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 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: -995.330910842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6599 -3.7380 1.8168 4.2082

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8246 -104.9847 -97.2472 -1.9641 2.4557 -1.5195

JOB |

Energies

Energy Value Units
SCF Done: -995.330888756 Eh
Zero-point correction 0.256721 Eh
Thermal correction to Energy 0.273861 Eh
Thermal correction to Enthalpy 0.274805 Eh
Thermal correction to Gibbs Free Energy 0.208074 Eh
Sum of electronic and zero-point Energies -995.074168 Eh
Sum of electronic and thermal Energies -995.057028 Eh
Sum of electronic and thermal Enthalpies -995.056083 Eh
Sum of electronic and thermal Free Energies -995.122814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7620 -3.4740 -2.2495 4.2083

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0122 -104.5962 -97.8382 0.5411 2.0151 0.0839

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