GENERAL INFO

Title: 000229787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H21O4P
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: -1149.00816973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5489 1.3525 2.9182 4.1039

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5432 -107.4954 -113.1417 -11.0472 -4.2853 -3.1734

JOB |

Energies

Energy Value Units
SCF Done: -1149.00816144 Eh
Zero-point correction 0.318595 Eh
Thermal correction to Energy 0.340575 Eh
Thermal correction to Enthalpy 0.341519 Eh
Thermal correction to Gibbs Free Energy 0.262962 Eh
Sum of electronic and zero-point Energies -1148.689566 Eh
Sum of electronic and thermal Energies -1148.667587 Eh
Sum of electronic and thermal Enthalpies -1148.666643 Eh
Sum of electronic and thermal Free Energies -1148.745199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1994 0.8163 -3.3667 4.1035

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4784 -110.2872 -117.9813 3.5842 9.8806 -0.2065

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