GENERAL INFO

Title: 000082101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52518
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: -1152.87420716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0175 -0.0382 0.8787 0.8797

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0221 -134.1332 -128.2466 0.0085 0.1631 -0.2439

JOB |

Energies

Energy Value Units
SCF Done: -1152.87405563 Eh
Zero-point correction 0.351520 Eh
Thermal correction to Energy 0.371832 Eh
Thermal correction to Enthalpy 0.372776 Eh
Thermal correction to Gibbs Free Energy 0.296624 Eh
Sum of electronic and zero-point Energies -1152.522536 Eh
Sum of electronic and thermal Energies -1152.502224 Eh
Sum of electronic and thermal Enthalpies -1152.501280 Eh
Sum of electronic and thermal Free Energies -1152.577432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0144 0.0034 -0.8792 0.8794

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0929 -134.0789 -128.2363 -0.0597 -0.1248 0.0281

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