GENERAL INFO

Title: 000286944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H17O2P
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: -1224.65430922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0286 1.7899 -3.5944 4.1450

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3121 -127.8439 -131.8751 -5.6492 -0.6182 4.3749

JOB |

Energies

Energy Value Units
SCF Done: -1224.65426163 Eh
Zero-point correction 0.302936 Eh
Thermal correction to Energy 0.321511 Eh
Thermal correction to Enthalpy 0.322455 Eh
Thermal correction to Gibbs Free Energy 0.253685 Eh
Sum of electronic and zero-point Energies -1224.351326 Eh
Sum of electronic and thermal Energies -1224.332750 Eh
Sum of electronic and thermal Enthalpies -1224.331806 Eh
Sum of electronic and thermal Free Energies -1224.400577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8809 2.1625 -3.4247 4.1450

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0242 -129.1396 -130.5168 -4.9750 -1.7465 4.6661

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