GENERAL INFO

Title: 000271743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15OP
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: -958.030735785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8421 -1.5514 3.7538 4.4599

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5945 -97.4962 -98.9921 0.5833 -4.5388 9.8744

JOB |

Energies

Energy Value Units
SCF Done: -958.030754024 Eh
Zero-point correction 0.247734 Eh
Thermal correction to Energy 0.263257 Eh
Thermal correction to Enthalpy 0.264201 Eh
Thermal correction to Gibbs Free Energy 0.202942 Eh
Sum of electronic and zero-point Energies -957.783020 Eh
Sum of electronic and thermal Energies -957.767497 Eh
Sum of electronic and thermal Enthalpies -957.766553 Eh
Sum of electronic and thermal Free Energies -957.827812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7481 -1.5425 -3.8020 4.4599

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7846 -95.9930 -99.9836 -0.4276 -5.1312 -8.6232

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