GENERAL INFO

Title: 000105220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86847
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 32 O 6 P 2
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: -1913.41792498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0082 0.0040 -5.1329 5.1329

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3497 -199.6629 -184.8279 43.5479 0.0578 -0.0459

JOB |

Energies

Energy Value Units
SCF Done: -1913.41788930 Eh
Zero-point correction 0.490086 Eh
Thermal correction to Energy 0.522098 Eh
Thermal correction to Enthalpy 0.523042 Eh
Thermal correction to Gibbs Free Energy 0.422931 Eh
Sum of electronic and zero-point Energies -1912.927803 Eh
Sum of electronic and thermal Energies -1912.895791 Eh
Sum of electronic and thermal Enthalpies -1912.894847 Eh
Sum of electronic and thermal Free Energies -1912.994959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0092 0.0073 -5.1328 5.1328

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0140 -197.0016 -185.6155 45.5084 0.0941 -0.0394

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