GENERAL INFO

Title: /C60ACET/OPTFREQ B4_56
Browse item: https://iochem.udg.edu:8443/browse/handle/100/884
Program: Gaussian 09 AM64L-G09RevD.01
Author: Artigas, Albert
Formula: C 98 H 32 Cl 1 P 2 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: -5007.22654435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6246 1.3231 -4.3234 7.2166

Quadrupole moment

XX YY ZZ XY XZ YZ
-581.7858 -585.7007 -598.7555 2.8333 -11.8454 3.2669

JOB |

Energies

Energy Value Units
SCF Done: -5007.22654435 Eh
Zero-point correction 0.961174 Eh
Thermal correction to Energy 1.021920 Eh
Thermal correction to Enthalpy 1.022864 Eh
Thermal correction to Gibbs Free Energy 0.869900 Eh
Sum of electronic and zero-point Energies -5006.265370 Eh
Sum of electronic and thermal Energies -5006.204625 Eh
Sum of electronic and thermal Enthalpies -5006.203680 Eh
Sum of electronic and thermal Free Energies -5006.356644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6247 1.3231 -4.3235 7.2167

Quadrupole moment

XX YY ZZ XY XZ YZ
-581.7865 -585.7006 -598.7556 2.8333 -11.8454 3.2670

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