GENERAL INFO

Title: 000196101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 O 6 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: -948.414568285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9813 0.2989 -3.5083 3.6552

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0063 -64.4741 -77.5339 -2.4162 8.0907 -3.0872

JOB |

Energies

Energy Value Units
SCF Done: -948.414568910 Eh
Zero-point correction 0.119468 Eh
Thermal correction to Energy 0.131755 Eh
Thermal correction to Enthalpy 0.132700 Eh
Thermal correction to Gibbs Free Energy 0.080678 Eh
Sum of electronic and zero-point Energies -948.295101 Eh
Sum of electronic and thermal Energies -948.282813 Eh
Sum of electronic and thermal Enthalpies -948.281869 Eh
Sum of electronic and thermal Free Energies -948.333890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8076 1.5817 -2.7554 3.6553

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0012 -62.4227 -74.9719 -3.2659 5.7203 0.8999

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