GENERAL INFO

Title: 000151131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99468
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: -948.457316703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1102 3.1365 -3.4260 4.6462

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1110 -73.5812 -78.6938 -6.6454 -5.7794 -2.4282

JOB |

Energies

Energy Value Units
SCF Done: -948.457332337 Eh
Zero-point correction 0.117478 Eh
Thermal correction to Energy 0.131176 Eh
Thermal correction to Enthalpy 0.132120 Eh
Thermal correction to Gibbs Free Energy 0.074077 Eh
Sum of electronic and zero-point Energies -948.339854 Eh
Sum of electronic and thermal Energies -948.326156 Eh
Sum of electronic and thermal Enthalpies -948.325212 Eh
Sum of electronic and thermal Free Energies -948.383256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3374 3.5191 -3.0152 4.6465

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6266 -72.7439 -78.4334 -5.8517 -7.6145 -1.8129

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