GENERAL INFO

Title: 000182013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 O 5 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: -1528.62877654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4128 -4.3407 -0.1618 4.3632

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1150 -176.0362 -151.6461 -11.4861 -6.8507 -1.2639

JOB |

Energies

Energy Value Units
SCF Done: -1528.62874270 Eh
Zero-point correction 0.371957 Eh
Thermal correction to Energy 0.397154 Eh
Thermal correction to Enthalpy 0.398099 Eh
Thermal correction to Gibbs Free Energy 0.314075 Eh
Sum of electronic and zero-point Energies -1528.256785 Eh
Sum of electronic and thermal Energies -1528.231588 Eh
Sum of electronic and thermal Enthalpies -1528.230644 Eh
Sum of electronic and thermal Free Energies -1528.314668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1029 3.7279 0.8463 4.3630

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5359 -177.0786 -155.3308 -3.9728 3.9940 -9.4652

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