GENERAL INFO

Title: 000003416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 O 8 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: -1981.61459756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0138 0.0146 0.2829 0.2836

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.8486 -165.6726 -185.0603 -1.2555 0.0356 -0.6868

JOB |

Energies

Energy Value Units
SCF Done: -1981.61461476 Eh
Zero-point correction 0.370994 Eh
Thermal correction to Energy 0.402920 Eh
Thermal correction to Enthalpy 0.403864 Eh
Thermal correction to Gibbs Free Energy 0.302084 Eh
Sum of electronic and zero-point Energies -1981.243621 Eh
Sum of electronic and thermal Energies -1981.211695 Eh
Sum of electronic and thermal Enthalpies -1981.210751 Eh
Sum of electronic and thermal Free Energies -1981.312531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0132 -0.0058 -0.2828 0.2832

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.9341 -165.5563 -185.0263 0.8981 0.0221 -0.0425

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