GENERAL INFO

Title: 000186032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 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: -1106.16059035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3993 1.7472 2.9875 3.7331

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7957 -92.8062 -107.7364 8.9974 9.8472 -0.4954

JOB |

Energies

Energy Value Units
SCF Done: -1106.16057897 Eh
Zero-point correction 0.225946 Eh
Thermal correction to Energy 0.243298 Eh
Thermal correction to Enthalpy 0.244242 Eh
Thermal correction to Gibbs Free Energy 0.178445 Eh
Sum of electronic and zero-point Energies -1105.934633 Eh
Sum of electronic and thermal Energies -1105.917281 Eh
Sum of electronic and thermal Enthalpies -1105.916337 Eh
Sum of electronic and thermal Free Energies -1105.982134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2858 2.4500 2.5061 3.7331

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1911 -95.4587 -106.5095 10.4666 6.5200 -3.7271

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