GENERAL INFO

Title: 000067245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 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: -1790.89690243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0073 -0.5467 0.0025 0.5467

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0821 -140.2173 -169.6472 0.0234 7.8959 -0.0335

JOB |

Energies

Energy Value Units
SCF Done: -1790.89687655 Eh
Zero-point correction 0.321692 Eh
Thermal correction to Energy 0.345203 Eh
Thermal correction to Enthalpy 0.346147 Eh
Thermal correction to Gibbs Free Energy 0.265237 Eh
Sum of electronic and zero-point Energies -1790.575185 Eh
Sum of electronic and thermal Energies -1790.551674 Eh
Sum of electronic and thermal Enthalpies -1790.550730 Eh
Sum of electronic and thermal Free Energies -1790.631639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0070 -0.5467 -0.0019 0.5468

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1596 -140.4042 -168.5720 -0.0117 9.0682 0.0163

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