GENERAL INFO

Title: 000013956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 P 1
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: -1152.87614874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0015 0.0186 -1.8203 1.8204

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4259 -122.7541 -135.4844 0.1174 -0.1508 0.2475

JOB |

Energies

Energy Value Units
SCF Done: -1152.87606177 Eh
Zero-point correction 0.348991 Eh
Thermal correction to Energy 0.369330 Eh
Thermal correction to Enthalpy 0.370274 Eh
Thermal correction to Gibbs Free Energy 0.296104 Eh
Sum of electronic and zero-point Energies -1152.527071 Eh
Sum of electronic and thermal Energies -1152.506732 Eh
Sum of electronic and thermal Enthalpies -1152.505787 Eh
Sum of electronic and thermal Free Energies -1152.579958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0200 -0.0149 -1.8199 1.8201

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5151 -122.6602 -135.4445 0.1835 -0.0288 -0.0353

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