GENERAL INFO

Title: 000271448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H19PS
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: -1625.78701460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6208 -0.6718 5.3505 5.4281

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7029 -142.2569 -167.4777 -2.5253 1.4352 -1.2081

JOB |

Energies

Energy Value Units
SCF Done: -1625.78697448 Eh
Zero-point correction 0.344788 Eh
Thermal correction to Energy 0.366752 Eh
Thermal correction to Enthalpy 0.367696 Eh
Thermal correction to Gibbs Free Energy 0.292044 Eh
Sum of electronic and zero-point Energies -1625.442187 Eh
Sum of electronic and thermal Energies -1625.420223 Eh
Sum of electronic and thermal Enthalpies -1625.419279 Eh
Sum of electronic and thermal Free Energies -1625.494931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8442 -0.9224 -5.2822 5.4282

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8852 -141.9939 -165.7037 2.5609 1.7285 0.2698

Report data Creative Commons License
This HTML file Creative Commons License