GENERAL INFO

Title: 000111022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 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: -961.388438745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0427 -0.0469 -1.3008 1.3023

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7430 -107.4000 -106.5786 0.7140 3.3783 -0.7764

JOB |

Energies

Energy Value Units
SCF Done: -961.388421574 Eh
Zero-point correction 0.299924 Eh
Thermal correction to Energy 0.317184 Eh
Thermal correction to Enthalpy 0.318128 Eh
Thermal correction to Gibbs Free Energy 0.253323 Eh
Sum of electronic and zero-point Energies -961.088498 Eh
Sum of electronic and thermal Energies -961.071238 Eh
Sum of electronic and thermal Enthalpies -961.070294 Eh
Sum of electronic and thermal Free Energies -961.135098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0468 -0.0831 1.2988 1.3023

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7147 -107.4988 -106.4145 -0.2222 3.4023 0.8268

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