GENERAL INFO

Title: 000262046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H17P
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: -1188.51601889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1421 -1.2166 -0.9891 1.5744

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5049 -136.6227 -128.2591 1.2532 0.4682 -9.5636

JOB |

Energies

Energy Value Units
SCF Done: -1188.51600156 Eh
Zero-point correction 0.313662 Eh
Thermal correction to Energy 0.332860 Eh
Thermal correction to Enthalpy 0.333804 Eh
Thermal correction to Gibbs Free Energy 0.262809 Eh
Sum of electronic and zero-point Energies -1188.202340 Eh
Sum of electronic and thermal Energies -1188.183141 Eh
Sum of electronic and thermal Enthalpies -1188.182197 Eh
Sum of electronic and thermal Free Energies -1188.253192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0018 1.0175 1.2014 1.5744

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3643 -132.9380 -132.0169 0.1647 -0.4712 -10.4522

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