GENERAL INFO

Title: 000190353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116472
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 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: -1183.48111118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6260 -0.8843 0.0115 1.0835

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3791 -112.2757 -113.7833 -2.6992 3.0968 2.1271

JOB |

Energies

Energy Value Units
SCF Done: -1183.48105821 Eh
Zero-point correction 0.257263 Eh
Thermal correction to Energy 0.277098 Eh
Thermal correction to Enthalpy 0.278042 Eh
Thermal correction to Gibbs Free Energy 0.203492 Eh
Sum of electronic and zero-point Energies -1183.223796 Eh
Sum of electronic and thermal Energies -1183.203961 Eh
Sum of electronic and thermal Enthalpies -1183.203016 Eh
Sum of electronic and thermal Free Energies -1183.277567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6114 -0.7626 0.4672 1.0833

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8439 -110.7627 -115.9011 -1.6189 2.0194 0.7757

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