GENERAL INFO

Title: 000141852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 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: -763.445473493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8025 -0.3430 -2.1939 2.3612

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9872 -64.5580 -64.8709 -3.6739 0.3406 0.1645

JOB |

Energies

Energy Value Units
SCF Done: -763.445477479 Eh
Zero-point correction 0.160026 Eh
Thermal correction to Energy 0.170993 Eh
Thermal correction to Enthalpy 0.171937 Eh
Thermal correction to Gibbs Free Energy 0.123108 Eh
Sum of electronic and zero-point Energies -763.285452 Eh
Sum of electronic and thermal Energies -763.274484 Eh
Sum of electronic and thermal Enthalpies -763.273540 Eh
Sum of electronic and thermal Free Energies -763.322369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7408 0.0296 -2.2415 2.3609

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5704 -64.1061 -62.7828 -4.4905 0.8434 -0.5378

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