GENERAL INFO

Title: 000076448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1260.54328151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0051 -4.2613 1.5211 4.5247

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5367 -129.8330 -124.5911 0.0016 0.0044 -2.2683

JOB |

Energies

Energy Value Units
SCF Done: -1260.54316066 Eh
Zero-point correction 0.279312 Eh
Thermal correction to Energy 0.298072 Eh
Thermal correction to Enthalpy 0.299016 Eh
Thermal correction to Gibbs Free Energy 0.227054 Eh
Sum of electronic and zero-point Energies -1260.263849 Eh
Sum of electronic and thermal Energies -1260.245089 Eh
Sum of electronic and thermal Enthalpies -1260.244144 Eh
Sum of electronic and thermal Free Energies -1260.316107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0038 4.4710 -0.6981 4.5252

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5407 -129.2756 -125.5753 0.0038 -0.0034 -3.1392

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