GENERAL INFO

Title: 000097539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63012
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 21 O 5 P 1
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: -1148.03061687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6996 0.9167 0.1070 1.1582

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4553 -111.4545 -112.1974 -1.2819 -8.3089 -9.5984

JOB |

Energies

Energy Value Units
SCF Done: -1148.03054999 Eh
Zero-point correction 0.307872 Eh
Thermal correction to Energy 0.330494 Eh
Thermal correction to Enthalpy 0.331438 Eh
Thermal correction to Gibbs Free Energy 0.257282 Eh
Sum of electronic and zero-point Energies -1147.722678 Eh
Sum of electronic and thermal Energies -1147.700056 Eh
Sum of electronic and thermal Enthalpies -1147.699112 Eh
Sum of electronic and thermal Free Energies -1147.773268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5301 -1.0246 0.0917 1.1572

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3355 -111.6582 -111.8354 -0.8558 6.6047 10.9629

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