GENERAL INFO

Title: 000271445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C30H21PS
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: -1893.38698841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7610 1.7784 -4.7015 5.0839

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5515 -181.9882 -201.6774 2.7952 7.9986 6.7573

JOB |

Energies

Energy Value Units
SCF Done: -1893.38702065 Eh
Zero-point correction 0.409958 Eh
Thermal correction to Energy 0.435458 Eh
Thermal correction to Enthalpy 0.436403 Eh
Thermal correction to Gibbs Free Energy 0.353951 Eh
Sum of electronic and zero-point Energies -1892.977062 Eh
Sum of electronic and thermal Energies -1892.951562 Eh
Sum of electronic and thermal Enthalpies -1892.950618 Eh
Sum of electronic and thermal Free Energies -1893.033070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2455 -1.5379 -4.6829 5.0839

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7324 -181.6785 -199.3432 2.2578 -10.2282 -5.3366

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