GENERAL INFO

Title: C60CPH-65-La-Int
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88354
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: -2914.93812850 Eh

Spin

S^2

S**2 before annihilation = 0.8419

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7319 -0.0851 0.0554 1.7349

Quadrupole moment

XX YY ZZ XY XZ YZ
-399.2013 -395.9166 -399.6612 1.2951 2.0981 -0.1247

JOB |

Energies

Energy Value Units
SCF Done: -2914.93812850 Eh
Zero-point correction 0.471042 Eh
Thermal correction to Energy 0.500438 Eh
Thermal correction to Enthalpy 0.501382 Eh
Thermal correction to Gibbs Free Energy 0.412857 Eh
Sum of electronic and zero-point Energies -2914.467086 Eh
Sum of electronic and thermal Energies -2914.437690 Eh
Sum of electronic and thermal Enthalpies -2914.436746 Eh
Sum of electronic and thermal Free Energies -2914.525272 Eh

Spin

S^2

S**2 before annihilation = 0.8419

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7319 -0.0851 0.0554 1.7349

Quadrupole moment

XX YY ZZ XY XZ YZ
-399.2013 -395.9166 -399.6612 1.2951 2.0981 -0.1248

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