GENERAL INFO

Title: 000076513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 13 O 4 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: -839.764140469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6574 -3.1438 -1.1011 3.3953

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1625 -67.8820 -73.6371 -4.1247 3.3924 -4.0586

JOB |

Energies

Energy Value Units
SCF Done: -839.764048444 Eh
Zero-point correction 0.184410 Eh
Thermal correction to Energy 0.198523 Eh
Thermal correction to Enthalpy 0.199467 Eh
Thermal correction to Gibbs Free Energy 0.140808 Eh
Sum of electronic and zero-point Energies -839.579639 Eh
Sum of electronic and thermal Energies -839.565525 Eh
Sum of electronic and thermal Enthalpies -839.564581 Eh
Sum of electronic and thermal Free Energies -839.623241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9058 -2.3731 -2.2546 3.3964

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7799 -65.7486 -76.9940 -4.9737 -1.4519 0.1662

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