GENERAL INFO

Title: 000132692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 O 3 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: -1262.90848975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3215 -5.6478 -2.8581 6.4662

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9672 -145.6474 -137.8327 -4.0357 5.2858 -7.1186

JOB |

Energies

Energy Value Units
SCF Done: -1262.90847152 Eh
Zero-point correction 0.324012 Eh
Thermal correction to Energy 0.344815 Eh
Thermal correction to Enthalpy 0.345759 Eh
Thermal correction to Gibbs Free Energy 0.271093 Eh
Sum of electronic and zero-point Energies -1262.584460 Eh
Sum of electronic and thermal Energies -1262.563657 Eh
Sum of electronic and thermal Enthalpies -1262.562713 Eh
Sum of electronic and thermal Free Energies -1262.637378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7847 -5.7050 2.9392 6.4654

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0681 -144.3139 -138.2750 1.8878 5.4190 6.0105

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