GENERAL INFO

Title: 000078376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -724.134965133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0762 2.1753 -3.6875 4.2820

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.9697 -53.0127 -63.8894 0.6988 -1.3560 0.2014

JOB |

Energies

Energy Value Units
SCF Done: -724.134967918 Eh
Zero-point correction 0.128591 Eh
Thermal correction to Energy 0.139936 Eh
Thermal correction to Enthalpy 0.140880 Eh
Thermal correction to Gibbs Free Energy 0.090930 Eh
Sum of electronic and zero-point Energies -724.006377 Eh
Sum of electronic and thermal Energies -723.995032 Eh
Sum of electronic and thermal Enthalpies -723.994088 Eh
Sum of electronic and thermal Free Energies -724.044038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0299 2.0646 -3.7512 4.2820

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.0590 -53.2467 -63.4245 1.1708 -1.8005 -0.0362

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