GENERAL INFO

Title: 000104885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 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: -1143.01728207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7754 2.4787 3.1119 4.3565

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6776 -114.2082 -110.7071 0.7963 -5.0875 -5.1228

JOB |

Energies

Energy Value Units
SCF Done: -1143.01730335 Eh
Zero-point correction 0.211255 Eh
Thermal correction to Energy 0.226814 Eh
Thermal correction to Enthalpy 0.227758 Eh
Thermal correction to Gibbs Free Energy 0.165334 Eh
Sum of electronic and zero-point Energies -1142.806048 Eh
Sum of electronic and thermal Energies -1142.790489 Eh
Sum of electronic and thermal Enthalpies -1142.789545 Eh
Sum of electronic and thermal Free Energies -1142.851969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9457 -3.0476 2.4302 4.3566

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6591 -116.4658 -108.4269 1.1907 4.7093 3.8884

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