GENERAL INFO

Title: 000034148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21494
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: -1453.44311357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1015 0.2701 -0.8634 0.9103

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2359 -145.7785 -148.8235 -1.0254 0.1934 0.3069

JOB |

Energies

Energy Value Units
SCF Done: -1453.44307267 Eh
Zero-point correction 0.365962 Eh
Thermal correction to Energy 0.390966 Eh
Thermal correction to Enthalpy 0.391910 Eh
Thermal correction to Gibbs Free Energy 0.305053 Eh
Sum of electronic and zero-point Energies -1453.077110 Eh
Sum of electronic and thermal Energies -1453.052107 Eh
Sum of electronic and thermal Enthalpies -1453.051162 Eh
Sum of electronic and thermal Free Energies -1453.138019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1937 0.0646 0.8873 0.9105

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6995 -145.4152 -148.6621 -0.2316 -0.1612 -0.6085

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