GENERAL INFO

Title: 000271447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H23PS
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: -1818.47190020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0986 0.4704 5.4429 5.4640

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3357 -168.1962 -195.5969 -1.3748 -2.9588 -2.0990

JOB |

Energies

Energy Value Units
SCF Done: -1818.47192483 Eh
Zero-point correction 0.418623 Eh
Thermal correction to Energy 0.444770 Eh
Thermal correction to Enthalpy 0.445714 Eh
Thermal correction to Gibbs Free Energy 0.361643 Eh
Sum of electronic and zero-point Energies -1818.053302 Eh
Sum of electronic and thermal Energies -1818.027155 Eh
Sum of electronic and thermal Enthalpies -1818.026211 Eh
Sum of electronic and thermal Free Energies -1818.110282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0977 -0.6090 -5.4286 5.4635

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4836 -168.0748 -194.2171 1.7582 2.8303 -2.2778

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