GENERAL INFO

Title: 000239038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H15O2P
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: -1185.40882661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1432 0.4002 -0.9311 1.0236

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7364 -118.4938 -130.2487 -4.4339 -0.3709 1.2188

JOB |

Energies

Energy Value Units
SCF Done: -1185.40882372 Eh
Zero-point correction 0.275169 Eh
Thermal correction to Energy 0.293797 Eh
Thermal correction to Enthalpy 0.294741 Eh
Thermal correction to Gibbs Free Energy 0.223753 Eh
Sum of electronic and zero-point Energies -1185.133654 Eh
Sum of electronic and thermal Energies -1185.115027 Eh
Sum of electronic and thermal Enthalpies -1185.114083 Eh
Sum of electronic and thermal Free Energies -1185.185071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1797 -0.3522 -0.9444 1.0238

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2946 -118.9045 -130.3197 -3.7756 -1.2889 -0.2781

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