GENERAL INFO

Title: C60CPH-65-La-P
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88353
Program: Gaussian 16 EM64L-G16RevA.03
Author: Cui, Chengxing
Formula: C65H6La
Calculation type: Geometry optimization Minimum
Method(s): UM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2914.98706811 Eh

Spin

S^2

S**2 before annihilation = 0.7655

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7419 -0.8596 -0.0003 2.8734

Quadrupole moment

XX YY ZZ XY XZ YZ
-384.3575 -399.2274 -403.3624 -0.5360 0.0046 -0.0037

JOB |

Energies

Energy Value Units
SCF Done: -2914.98706811 Eh
Zero-point correction 0.478366 Eh
Thermal correction to Energy 0.504907 Eh
Thermal correction to Enthalpy 0.505851 Eh
Thermal correction to Gibbs Free Energy 0.427842 Eh
Sum of electronic and zero-point Energies -2914.508702 Eh
Sum of electronic and thermal Energies -2914.482161 Eh
Sum of electronic and thermal Enthalpies -2914.481217 Eh
Sum of electronic and thermal Free Energies -2914.559226 Eh

Spin

S^2

S**2 before annihilation = 0.7655

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7419 -0.8595 -0.0002 2.8734

Quadrupole moment

XX YY ZZ XY XZ YZ
-384.3576 -399.2274 -403.3624 -0.5359 0.0046 -0.0037

Report data Creative Commons License
This HTML file Creative Commons License