GENERAL INFO

Title: 000248441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H15PS4
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: -2627.06928221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0050 0.1428 -2.4031 2.4073

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4692 -148.9925 -171.6108 0.5905 -0.3534 0.1090

JOB |

Energies

Energy Value Units
SCF Done: -2627.06921655 Eh
Zero-point correction 0.273830 Eh
Thermal correction to Energy 0.296630 Eh
Thermal correction to Enthalpy 0.297574 Eh
Thermal correction to Gibbs Free Energy 0.215888 Eh
Sum of electronic and zero-point Energies -2626.795387 Eh
Sum of electronic and thermal Energies -2626.772587 Eh
Sum of electronic and thermal Enthalpies -2626.771643 Eh
Sum of electronic and thermal Free Energies -2626.853329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1043 0.1210 2.4016 2.4069

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6743 -149.7845 -170.4201 -0.3159 -0.1203 -0.3280

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