GENERAL INFO

Title: 000201375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 O 3 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: -915.660305023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4507 -2.8538 3.2458 4.5590

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5851 -80.1457 -87.9897 -4.4850 12.2211 2.9627

JOB |

Energies

Energy Value Units
SCF Done: -915.660362949 Eh
Zero-point correction 0.183788 Eh
Thermal correction to Energy 0.196500 Eh
Thermal correction to Enthalpy 0.197444 Eh
Thermal correction to Gibbs Free Energy 0.144137 Eh
Sum of electronic and zero-point Energies -915.476574 Eh
Sum of electronic and thermal Energies -915.463863 Eh
Sum of electronic and thermal Enthalpies -915.462919 Eh
Sum of electronic and thermal Free Energies -915.516226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9473 2.0921 -3.9387 4.5594

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2734 -79.5018 -93.0622 1.2566 -9.7789 1.8330

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