GENERAL INFO

Title: 000008289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5423
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 15 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: -1335.68428279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0154 0.0193 0.3410 0.3419

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1851 -125.5530 -129.0444 0.0060 -0.2347 0.0708

JOB |

Energies

Energy Value Units
SCF Done: -1335.68428031 Eh
Zero-point correction 0.282867 Eh
Thermal correction to Energy 0.303484 Eh
Thermal correction to Enthalpy 0.304428 Eh
Thermal correction to Gibbs Free Energy 0.227625 Eh
Sum of electronic and zero-point Energies -1335.401413 Eh
Sum of electronic and thermal Energies -1335.380796 Eh
Sum of electronic and thermal Enthalpies -1335.379852 Eh
Sum of electronic and thermal Free Energies -1335.456656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0199 0.0163 -0.3409 0.3419

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5527 -126.1838 -129.0586 0.0072 0.0666 -0.2268

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