GENERAL INFO

Title: 000262047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15O2P
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: -1033.19343183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7051 4.8767 0.5718 4.9605

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5896 -114.3306 -102.5455 -1.8587 -3.3142 -5.3438

JOB |

Energies

Energy Value Units
SCF Done: -1033.19345489 Eh
Zero-point correction 0.250385 Eh
Thermal correction to Energy 0.267091 Eh
Thermal correction to Enthalpy 0.268036 Eh
Thermal correction to Gibbs Free Energy 0.203958 Eh
Sum of electronic and zero-point Energies -1032.943070 Eh
Sum of electronic and thermal Energies -1032.926363 Eh
Sum of electronic and thermal Enthalpies -1032.925419 Eh
Sum of electronic and thermal Free Energies -1032.989497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8516 4.8122 -0.8496 4.9603

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8531 -113.0438 -102.9392 2.3880 -3.7833 5.4201

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