GENERAL INFO

Title: /C60ACET/OPTFREQ B4P
Browse item: https://iochem.udg.edu:8443/browse/handle/100/883
Program: Gaussian 09 AM64L-G09RevD.01
Author: Artigas, Albert
Formula: C 80 H 17 Cl 1 P 1 Rh 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: -3970.77237811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1191 3.3892 2.2450 8.1981

Quadrupole moment

XX YY ZZ XY XZ YZ
-453.2985 -488.6485 -487.8370 -11.3661 -5.8570 -6.2508

JOB |

Energies

Energy Value Units
SCF Done: -3970.77237810 Eh
Zero-point correction 0.682257 Eh
Thermal correction to Energy 0.727287 Eh
Thermal correction to Enthalpy 0.728231 Eh
Thermal correction to Gibbs Free Energy 0.608593 Eh
Sum of electronic and zero-point Energies -3970.090121 Eh
Sum of electronic and thermal Energies -3970.045091 Eh
Sum of electronic and thermal Enthalpies -3970.044147 Eh
Sum of electronic and thermal Free Energies -3970.163786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1190 3.3892 2.2451 8.1980

Quadrupole moment

XX YY ZZ XY XZ YZ
-453.2980 -488.6485 -487.8368 -11.3661 -5.8569 -6.2507

Report data Creative Commons License
This HTML file Creative Commons License