GENERAL INFO

Title: 000078561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 O 4 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: -873.046256233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0619 0.0074 1.6930 2.6679

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2486 -67.9196 -76.3515 0.3733 -9.6743 -0.0884

JOB |

Energies

Energy Value Units
SCF Done: -873.046263166 Eh
Zero-point correction 0.103242 Eh
Thermal correction to Energy 0.112948 Eh
Thermal correction to Enthalpy 0.113892 Eh
Thermal correction to Gibbs Free Energy 0.068084 Eh
Sum of electronic and zero-point Energies -872.943021 Eh
Sum of electronic and thermal Energies -872.933315 Eh
Sum of electronic and thermal Enthalpies -872.932371 Eh
Sum of electronic and thermal Free Energies -872.978179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0199 -0.0156 1.7428 2.6679

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5791 -67.9308 -76.9053 -0.0780 8.7848 0.0573

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