GENERAL INFO

Title: 000093428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 19 O 4 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: -1414.19853763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1589 -0.1243 -0.3427 0.3977

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2416 -138.5847 -140.2332 1.8456 -1.7110 2.6862

JOB |

Energies

Energy Value Units
SCF Done: -1414.19844899 Eh
Zero-point correction 0.336919 Eh
Thermal correction to Energy 0.361268 Eh
Thermal correction to Enthalpy 0.362212 Eh
Thermal correction to Gibbs Free Energy 0.276162 Eh
Sum of electronic and zero-point Energies -1413.861530 Eh
Sum of electronic and thermal Energies -1413.837181 Eh
Sum of electronic and thermal Enthalpies -1413.836237 Eh
Sum of electronic and thermal Free Energies -1413.922287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1842 0.1796 0.3028 0.3973

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6025 -137.8372 -141.6268 -1.6678 1.7383 2.2786

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