GENERAL INFO

Title: /C60ACET/OPTFREQ PPH3
Browse item: https://iochem.udg.edu:8443/browse/handle/100/858
Program: Gaussian 09 AM64L-G09RevD.01
Author: Artigas, Albert
Formula: C 18 H 15 P 1
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
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: -1036.38610999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0014 -0.0011 1.3414 1.3414

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0197 -110.0605 -116.5949 -0.0015 -0.0051 0.0063

JOB |

Energies

Energy Value Units
SCF Done: -1036.38610999 Eh
Zero-point correction 0.272961 Eh
Thermal correction to Energy 0.288909 Eh
Thermal correction to Enthalpy 0.289853 Eh
Thermal correction to Gibbs Free Energy 0.226396 Eh
Sum of electronic and zero-point Energies -1036.113149 Eh
Sum of electronic and thermal Energies -1036.097201 Eh
Sum of electronic and thermal Enthalpies -1036.096257 Eh
Sum of electronic and thermal Free Energies -1036.159714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0014 -0.0011 1.3415 1.3415

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0197 -110.0605 -116.5949 -0.0015 -0.0051 0.0063

Report data Creative Commons License
This HTML file Creative Commons License