GENERAL INFO

Title: 000080029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 O 5 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: -913.711836457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0712 0.7439 2.7008 2.8023

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7047 -75.3098 -78.0067 1.0816 4.8044 -5.7918

JOB |

Energies

Energy Value Units
SCF Done: -913.711769414 Eh
Zero-point correction 0.165380 Eh
Thermal correction to Energy 0.180386 Eh
Thermal correction to Enthalpy 0.181331 Eh
Thermal correction to Gibbs Free Energy 0.121014 Eh
Sum of electronic and zero-point Energies -913.546390 Eh
Sum of electronic and thermal Energies -913.531383 Eh
Sum of electronic and thermal Enthalpies -913.530439 Eh
Sum of electronic and thermal Free Energies -913.590755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0662 1.2762 -2.4939 2.8022

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8800 -75.7279 -77.5611 -6.2323 4.7138 5.1311

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