GENERAL INFO

Title: 000076282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1032.15120104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7290 0.0480 -1.9600 2.0917

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0486 -92.5623 -105.2663 8.2419 1.8283 0.3378

JOB |

Energies

Energy Value Units
SCF Done: -1032.15125623 Eh
Zero-point correction 0.241675 Eh
Thermal correction to Energy 0.259474 Eh
Thermal correction to Enthalpy 0.260418 Eh
Thermal correction to Gibbs Free Energy 0.192084 Eh
Sum of electronic and zero-point Energies -1031.909581 Eh
Sum of electronic and thermal Energies -1031.891782 Eh
Sum of electronic and thermal Enthalpies -1031.890838 Eh
Sum of electronic and thermal Free Energies -1031.959172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6196 0.2390 -1.9836 2.0918

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4997 -98.3079 -105.2317 -1.2671 1.4554 1.3314

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