GENERAL INFO

Title: 000279155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175618
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11O4P
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: -1104.97142411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9107 -1.0181 -0.4600 2.2133

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8788 -88.8208 -103.2867 3.0822 -3.9843 1.0325

JOB |

Energies

Energy Value Units
SCF Done: -1104.97143188 Eh
Zero-point correction 0.202671 Eh
Thermal correction to Energy 0.218241 Eh
Thermal correction to Enthalpy 0.219185 Eh
Thermal correction to Gibbs Free Energy 0.157491 Eh
Sum of electronic and zero-point Energies -1104.768761 Eh
Sum of electronic and thermal Energies -1104.753191 Eh
Sum of electronic and thermal Enthalpies -1104.752247 Eh
Sum of electronic and thermal Free Energies -1104.813941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8382 -1.1580 -0.4208 2.2129

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8347 -88.8839 -103.5002 1.4808 -4.1892 -0.2416

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