GENERAL INFO

Title: 000069754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 O 1 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: -958.030586701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2462 0.3646 -0.2264 1.3180

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1017 -92.6670 -99.0320 -0.4818 -4.3159 0.7825

JOB |

Energies

Energy Value Units
SCF Done: -958.030597645 Eh
Zero-point correction 0.248101 Eh
Thermal correction to Energy 0.263897 Eh
Thermal correction to Enthalpy 0.264841 Eh
Thermal correction to Gibbs Free Energy 0.201848 Eh
Sum of electronic and zero-point Energies -957.782497 Eh
Sum of electronic and thermal Energies -957.766700 Eh
Sum of electronic and thermal Enthalpies -957.765756 Eh
Sum of electronic and thermal Free Energies -957.828750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2273 -0.3043 0.3734 1.3184

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0092 -92.6739 -99.9451 0.6904 3.5185 0.6424

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