GENERAL INFO

Title: 000279483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H17O3P
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: -1337.85496267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7096 -2.4336 -4.5189 5.4098

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9574 -141.5381 -143.7126 11.0177 -5.0367 -2.9745

JOB |

Energies

Energy Value Units
SCF Done: -1337.85494416 Eh
Zero-point correction 0.313498 Eh
Thermal correction to Energy 0.335225 Eh
Thermal correction to Enthalpy 0.336169 Eh
Thermal correction to Gibbs Free Energy 0.258677 Eh
Sum of electronic and zero-point Energies -1337.541446 Eh
Sum of electronic and thermal Energies -1337.519719 Eh
Sum of electronic and thermal Enthalpies -1337.518775 Eh
Sum of electronic and thermal Free Energies -1337.596267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7130 2.8546 -4.2636 5.4094

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1755 -143.7158 -144.0647 8.7645 4.4556 1.6521

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