GENERAL INFO

Title: 000281239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19O5P
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: -1222.95621491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8623 -0.0029 2.9732 3.0957

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6337 -117.5939 -121.9527 1.5943 11.3785 -0.9890

JOB |

Energies

Energy Value Units
SCF Done: -1222.95628935 Eh
Zero-point correction 0.301817 Eh
Thermal correction to Energy 0.322588 Eh
Thermal correction to Enthalpy 0.323532 Eh
Thermal correction to Gibbs Free Energy 0.248853 Eh
Sum of electronic and zero-point Energies -1222.654472 Eh
Sum of electronic and thermal Energies -1222.633702 Eh
Sum of electronic and thermal Enthalpies -1222.632757 Eh
Sum of electronic and thermal Free Energies -1222.707437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6696 1.0329 -2.8400 3.0953

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2829 -118.1584 -123.5247 -5.9131 7.5892 2.2747

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