GENERAL INFO

Title: 000087779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 13 O 3 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: -764.619567874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9288 -1.5611 -3.9692 4.3651

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1329 -61.0545 -71.3195 0.4229 -3.3201 -1.3413

JOB |

Energies

Energy Value Units
SCF Done: -764.619490945 Eh
Zero-point correction 0.180054 Eh
Thermal correction to Energy 0.193347 Eh
Thermal correction to Enthalpy 0.194291 Eh
Thermal correction to Gibbs Free Energy 0.139345 Eh
Sum of electronic and zero-point Energies -764.439437 Eh
Sum of electronic and thermal Energies -764.426144 Eh
Sum of electronic and thermal Enthalpies -764.425200 Eh
Sum of electronic and thermal Free Energies -764.480146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9314 1.9944 -3.7693 4.3649

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9445 -60.6528 -72.2698 -0.6730 2.8594 1.8841

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