GENERAL INFO

Title: 000110710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 O 7 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: -1023.61313233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5538 -2.9852 -2.8658 4.8627

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7062 -79.0420 -79.3515 0.5089 -6.8990 0.0843

JOB |

Energies

Energy Value Units
SCF Done: -1023.61310221 Eh
Zero-point correction 0.124161 Eh
Thermal correction to Energy 0.137619 Eh
Thermal correction to Enthalpy 0.138563 Eh
Thermal correction to Gibbs Free Energy 0.082790 Eh
Sum of electronic and zero-point Energies -1023.488941 Eh
Sum of electronic and thermal Energies -1023.475484 Eh
Sum of electronic and thermal Enthalpies -1023.474539 Eh
Sum of electronic and thermal Free Energies -1023.530312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5312 3.1417 -2.7149 4.8629

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2666 -78.0318 -80.6667 0.2632 5.1318 -0.6033

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