GENERAL INFO

Title: 000258368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9O3P
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: -1028.62867484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0210 -2.8161 -0.4613 2.8537

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1343 -96.8766 -108.8998 0.2293 -0.1771 -6.6444

JOB |

Energies

Energy Value Units
SCF Done: -1028.62868563 Eh
Zero-point correction 0.179334 Eh
Thermal correction to Energy 0.192745 Eh
Thermal correction to Enthalpy 0.193689 Eh
Thermal correction to Gibbs Free Energy 0.139126 Eh
Sum of electronic and zero-point Energies -1028.449352 Eh
Sum of electronic and thermal Energies -1028.435941 Eh
Sum of electronic and thermal Enthalpies -1028.434996 Eh
Sum of electronic and thermal Free Energies -1028.489560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 -2.7985 0.5587 2.8538

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1303 -95.4804 -109.4328 -0.0019 0.0013 6.3276

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