GENERAL INFO

Title: 000013345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 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: -1031.48460656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4702 -0.6997 -2.4328 2.5747

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5171 -93.1806 -97.2507 -0.4563 -2.0038 -6.3629

JOB |

Energies

Energy Value Units
SCF Done: -1031.48461033 Eh
Zero-point correction 0.249241 Eh
Thermal correction to Energy 0.267269 Eh
Thermal correction to Enthalpy 0.268213 Eh
Thermal correction to Gibbs Free Energy 0.199827 Eh
Sum of electronic and zero-point Energies -1031.235370 Eh
Sum of electronic and thermal Energies -1031.217342 Eh
Sum of electronic and thermal Enthalpies -1031.216398 Eh
Sum of electronic and thermal Free Energies -1031.284784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4214 0.5880 -2.4713 2.5750

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7488 -91.8615 -99.8932 -2.7900 2.5178 5.5709

Report data Creative Commons License
This HTML file Creative Commons License