GENERAL INFO

Title: 000076293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 17 O 1 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: -1149.49911055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2520 -1.1693 -3.9342 4.2910

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4869 -125.9929 -126.7160 7.1869 -4.1451 0.3812

JOB |

Energies

Energy Value Units
SCF Done: -1149.49912345 Eh
Zero-point correction 0.300215 Eh
Thermal correction to Energy 0.318865 Eh
Thermal correction to Enthalpy 0.319810 Eh
Thermal correction to Gibbs Free Energy 0.249851 Eh
Sum of electronic and zero-point Energies -1149.198908 Eh
Sum of electronic and thermal Energies -1149.180258 Eh
Sum of electronic and thermal Enthalpies -1149.179314 Eh
Sum of electronic and thermal Free Energies -1149.249272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2661 1.7525 -3.7069 4.2913

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8905 -126.2926 -126.7829 6.0787 4.7598 -0.6979

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