GENERAL INFO

Title: 000012685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10662
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: -764.636996954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3146 1.6650 -0.8490 1.8952

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6067 -62.0524 -62.7542 -2.1140 1.9862 8.9882

JOB |

Energies

Energy Value Units
SCF Done: -764.636909908 Eh
Zero-point correction 0.180068 Eh
Thermal correction to Energy 0.193221 Eh
Thermal correction to Enthalpy 0.194166 Eh
Thermal correction to Gibbs Free Energy 0.138007 Eh
Sum of electronic and zero-point Energies -764.456842 Eh
Sum of electronic and thermal Energies -764.443688 Eh
Sum of electronic and thermal Enthalpies -764.442744 Eh
Sum of electronic and thermal Free Energies -764.498903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0444 -0.9542 -1.6378 1.8960

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0301 -53.9073 -72.2268 0.0938 -0.2545 -3.6948

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