GENERAL INFO

Title: 000279160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175613
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13O4P
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: -1144.22044161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0238 3.3486 1.4667 4.1785

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3559 -100.9726 -115.6204 14.1457 5.7303 -1.8535

JOB |

Energies

Energy Value Units
SCF Done: -1144.22038362 Eh
Zero-point correction 0.231571 Eh
Thermal correction to Energy 0.249066 Eh
Thermal correction to Enthalpy 0.250010 Eh
Thermal correction to Gibbs Free Energy 0.185069 Eh
Sum of electronic and zero-point Energies -1143.988813 Eh
Sum of electronic and thermal Energies -1143.971318 Eh
Sum of electronic and thermal Enthalpies -1143.970374 Eh
Sum of electronic and thermal Free Energies -1144.035315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3111 3.2577 -1.2270 4.1784

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1024 -97.3147 -115.4313 -12.6206 4.4798 2.7324

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