GENERAL INFO

Title: La@C60
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88348
Program: Gaussian 16 EM64L-G16RevA.03
Author: Cui, Chengxing
Formula: C60La
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: -2720.91866673 Eh

Spin

S^2

S**2 before annihilation = 0.7702

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8176 0.0791 0.0002 0.8214

Quadrupole moment

XX YY ZZ XY XZ YZ
-370.7575 -368.2123 -371.2948 0.9731 -0.0237 -0.0276

JOB |

Energies

Energy Value Units
SCF Done: -2720.91866673 Eh
Zero-point correction 0.376196 Eh
Thermal correction to Energy 0.398584 Eh
Thermal correction to Enthalpy 0.399528 Eh
Thermal correction to Gibbs Free Energy 0.329999 Eh
Sum of electronic and zero-point Energies -2720.542471 Eh
Sum of electronic and thermal Energies -2720.520083 Eh
Sum of electronic and thermal Enthalpies -2720.519139 Eh
Sum of electronic and thermal Free Energies -2720.588668 Eh

Spin

S^2

S**2 before annihilation = 0.7702

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8176 0.0791 0.0002 0.8214

Quadrupole moment

XX YY ZZ XY XZ YZ
-370.7575 -368.2123 -371.2948 0.9731 -0.0237 -0.0276

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