GENERAL INFO

Title: 000271442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H19PS
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: -1739.95979259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3124 -0.3066 4.9138 4.9333

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6817 -157.1388 -181.9435 -2.7834 -3.7740 -1.1432

JOB |

Energies

Energy Value Units
SCF Done: -1739.95980152 Eh
Zero-point correction 0.363834 Eh
Thermal correction to Energy 0.386717 Eh
Thermal correction to Enthalpy 0.387661 Eh
Thermal correction to Gibbs Free Energy 0.310397 Eh
Sum of electronic and zero-point Energies -1739.595967 Eh
Sum of electronic and thermal Energies -1739.573084 Eh
Sum of electronic and thermal Enthalpies -1739.572140 Eh
Sum of electronic and thermal Free Energies -1739.649404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3044 0.3975 -4.9079 4.9333

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8555 -156.9849 -180.5512 2.8253 3.8677 -0.4387

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