GENERAL INFO

Title: 000000266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 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: -874.503113488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7614 2.7041 0.6692 4.6806

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3794 -65.2389 -74.6638 -7.1538 -5.4471 1.5460

JOB |

Energies

Energy Value Units
SCF Done: -874.503121420 Eh
Zero-point correction 0.136943 Eh
Thermal correction to Energy 0.149614 Eh
Thermal correction to Enthalpy 0.150559 Eh
Thermal correction to Gibbs Free Energy 0.096270 Eh
Sum of electronic and zero-point Energies -874.366179 Eh
Sum of electronic and thermal Energies -874.353507 Eh
Sum of electronic and thermal Enthalpies -874.352563 Eh
Sum of electronic and thermal Free Energies -874.406851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8381 -1.9712 1.8146 4.6808

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0072 -69.3955 -69.7741 -2.3419 8.1755 -4.9462

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