GENERAL INFO

Title: 000074359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 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: -1453.43637688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0674 1.7620 -3.7077 4.2416

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6809 -137.5945 -159.4056 -2.3645 10.2581 6.0479

JOB |

Energies

Energy Value Units
SCF Done: -1453.43629689 Eh
Zero-point correction 0.368214 Eh
Thermal correction to Energy 0.392019 Eh
Thermal correction to Enthalpy 0.392964 Eh
Thermal correction to Gibbs Free Energy 0.308740 Eh
Sum of electronic and zero-point Energies -1453.068083 Eh
Sum of electronic and thermal Energies -1453.044277 Eh
Sum of electronic and thermal Enthalpies -1453.043333 Eh
Sum of electronic and thermal Free Energies -1453.127557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4813 2.6447 2.9669 4.2416

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8031 -157.8938 -150.7078 -0.1233 -3.1264 -11.1916

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