GENERAL INFO

Title: 000140374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 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: -762.153014155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4562 -2.2292 3.4620 4.1428

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.4981 -57.7622 -70.3605 -1.1470 -2.5433 1.8079

JOB |

Energies

Energy Value Units
SCF Done: -762.152998109 Eh
Zero-point correction 0.132227 Eh
Thermal correction to Energy 0.144738 Eh
Thermal correction to Enthalpy 0.145682 Eh
Thermal correction to Gibbs Free Energy 0.092165 Eh
Sum of electronic and zero-point Energies -762.020771 Eh
Sum of electronic and thermal Energies -762.008261 Eh
Sum of electronic and thermal Enthalpies -762.007316 Eh
Sum of electronic and thermal Free Energies -762.060833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6060 2.1639 -3.4807 4.1430

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1566 -58.0035 -69.7575 0.6690 1.8860 1.4677

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