GENERAL INFO

Title: 000112694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 O 8 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: -1755.23424922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3009 -0.7599 6.9288 8.1904

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8915 -177.9659 -202.3266 7.3127 -1.6341 1.0464

JOB |

Energies

Energy Value Units
SCF Done: -1755.23419098 Eh
Zero-point correction 0.406855 Eh
Thermal correction to Energy 0.436622 Eh
Thermal correction to Enthalpy 0.437567 Eh
Thermal correction to Gibbs Free Energy 0.342710 Eh
Sum of electronic and zero-point Energies -1754.827336 Eh
Sum of electronic and thermal Energies -1754.797569 Eh
Sum of electronic and thermal Enthalpies -1754.796624 Eh
Sum of electronic and thermal Free Energies -1754.891481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9090 1.2658 -7.0857 8.1908

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5052 -175.3500 -202.1062 -9.4587 -1.5582 3.7557

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