GENERAL INFO

Title: 000279202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H17O7P
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: -1562.35890548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5272 -2.6301 0.1311 3.0442

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6015 -155.3769 -160.8444 -22.6746 1.3614 -4.5561

JOB |

Energies

Energy Value Units
SCF Done: -1562.35892584 Eh
Zero-point correction 0.317214 Eh
Thermal correction to Energy 0.342780 Eh
Thermal correction to Enthalpy 0.343724 Eh
Thermal correction to Gibbs Free Energy 0.258985 Eh
Sum of electronic and zero-point Energies -1562.041712 Eh
Sum of electronic and thermal Energies -1562.016146 Eh
Sum of electronic and thermal Enthalpies -1562.015202 Eh
Sum of electronic and thermal Free Energies -1562.099941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6179 2.5647 -0.2682 3.0442

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2309 -156.7944 -160.2349 21.3056 -3.5704 -5.7074

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